CID 504868

(4s)-4-[[1-[(4-fluorophenyl)methyl]indole-2-carbonyl]amino]-5-oxo-5-[2-(6-thioxocyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid

Structural Information

Molecular Formula
C29H28FN3O4S
SMILES
C1C=CC=C(C1=S)CCNC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC3=CC=CC=C3N2CC4=CC=C(C=C4)F
InChI
InChI=1S/C29H28FN3O4S/c30-22-11-9-19(10-12-22)18-33-24-7-3-1-6-21(24)17-25(33)29(37)32-23(13-14-27(34)35)28(36)31-16-15-20-5-2-4-8-26(20)38/h1-7,9-12,17,23H,8,13-16,18H2,(H,31,36)(H,32,37)(H,34,35)/t23-/m0/s1
InChIKey
DYZFESXKTPIRDX-QHCPKHFHSA-N
Compound name
(4S)-4-[[1-[(4-fluorophenyl)methyl]indole-2-carbonyl]amino]-5-oxo-5-[2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)ethylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.17847 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.18575 226.8
[M+Na]+ 556.16769 229.5
[M-H]- 532.17119 232.6
[M+NH4]+ 551.21229 231.8
[M+K]+ 572.14163 222.7
[M+H-H2O]+ 516.17573 216.2
[M+HCOO]- 578.17667 238.4
[M+CH3COO]- 592.19232 248.8
[M+Na-2H]- 554.15314 222.5
[M]+ 533.17792 228.7
[M]- 533.17902 228.7
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

No patent data available for this compound.