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
6
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 340.6
[M+Na]+ 1492.6516 326.6
[M-H]- 1468.6551 344.7
[M+NH4]+ 1487.6962 335.0
[M+K]+ 1508.6256 315.2
[M+H-H2O]+ 1452.6597 305.2
[M+HCOO]- 1514.6606 333.6
[M+CH3COO]- 1528.6763 334.3
[M+Na-2H]- 1490.6371 373.9
[M]+ 1469.6619 335.8
[M]- 1469.6629 335.8
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