CID 154572844

Flotufolastat f-18

Structural Information

Molecular Formula
C63H99FN12O25Si
SMILES
CC(C)(C)[Si](C1=CC=C(C=C1)C(=O)NC[C@H](C(=O)N[C@H](CCCCNC(=O)CCC(=O)NCCC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)NC(=O)CC[C@@H](C(=O)O)N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)(C(C)(C)C)[18F]
InChI
InChI=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)/t40-,41-,42+,43+,44-,45+/m1/s1/i64-1
InChIKey
QMGJNAVROCDAIW-MQNQVPOESA-N
Compound name
(2S)-2-[[(1S)-1-carboxy-4-[[(1R)-1-carboxy-4-[[4-[[(5R)-5-carboxy-5-[[(2R)-2-[[(4S)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-[[4-[ditert-butyl(fluoranyl)silyl]benzoyl]amino]propanoyl]amino]pentyl]amino]-4-oxobutanoyl]amino]butyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

7
Patents

1469.6624 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1470.6697 337.7
[M+Na]+ 1492.6516 348.8
[M+NH4]+ 1487.6962 349.9
[M+K]+ 1508.6256 340.3
[M-H]- 1468.6551 346.0
[M+Na-2H]- 1490.6371 368.8
[M]+ 1469.6619 349.5
[M]- 1469.6629 349.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe