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CHEBI:229676 - flotufolastat F-18(9−)

ChEBI IDCHEBI:229676
ChEBI Nameflotufolastat F-18(9−)
Stars
ASCII Nameflotufolastat F-18(9-)
DefinitionA nonacarboxylic acid anion obtained by deprotonation of all nine carboxy groups of flotufolastat F-18. The major species at pH 7.3.
Last Modified23 February 2024
SubmitterAdnan
DownloadsMolfile
FormulaC63H90N12O25Si
Net Charge-9
Average Mass1461.559
Monoisotopic Mass1460.59681
SMILESCC(C)(C)[Si]([18F])(c1ccc(C(=O)NC[C@@H](NC(=O)CC[C@@H](C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C63H99FN12O25Si/c1-62(2,3)102(64,63(4,5)6)39-14-12-38(13-15-39)54(89)67-34-44(69-49(80)20-18-45(60(99)100)76-32-30-74(36-52(85)86)28-26-73(35-51(83)84)27-29-75(31-33-76)37-53(87)88)55(90)70-41(57(93)94)10-7-8-24-65-46(77)21-22-47(78)66-25-9-11-40(56(91)92)68-48(79)19-16-42(58(95)96)71-61(101)72-43(59(97)98)17-23-50(81)82/h12-15,40-45H,7-11,16-37H2,1-6H3,(H,65,77)(H,66,78)(H,67,89)(H,68,79)(H,69,80)(H,70,90)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H2,71,72,101)/p-9/t40-,41-,42+,43+,44-,45+/m1/s1/i64-1
InChIKeyQMGJNAVROCDAIW-MQNQVPOESA-E
ChEBI Ontology
Outgoing Relation(s)
flotufolastat F-18(9−) (CHEBI:229676) is a nonacarboxylic acid anion (CHEBI:229677)
flotufolastat F-18(9−) (CHEBI:229676) is conjugate base of flotufolastat F-18 (CHEBI:229648)
Incoming Relation(s)
flotufolastat F-18 gallium (CHEBI:229675) has part flotufolastat F-18(9−) (CHEBI:229676)
flotufolastat F-18 (CHEBI:229648) is conjugate acid of flotufolastat F-18(9−) (CHEBI:229676)
IUPAC Name 
(3S,7S,12R,26R)-26-{[N-{(4S)-4-carboxylato-4-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetraazacyclododecan-1-yl]butanoyl}-3-(4-{di-tert-butyl[(18F)fluoro]silyl}benzamido)-D-alanyl]amino}-5,10,17,20-tetraoxo-4,6,11,16,21-pentaazahexacosane-1,3,7,12,26-pentacarboxylate
Synonyms  Source
flotufolastat F-18 nonaanionChEBI
flotufolastat F18(9−)ChEBI