CID 490982

(2s)-2-[[2-(2-cyanophenyl)-1-cyclohexyl-benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C31H27N5O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=CC=C6C#N
InChI
InChI=1S/C31H27N5O4/c32-16-19-6-4-5-9-22(19)29-34-26-14-18(10-13-27(26)36(29)20-7-2-1-3-8-20)30(38)35-28(31(39)40)24-17-33-25-12-11-21(37)15-23(24)25/h4-6,9-15,17,20,28,33,37H,1-3,7-8H2,(H,35,38)(H,39,40)/t28-/m0/s1
InChIKey
HWJWYEXWMRSFHG-NDEPHWFRSA-N
Compound name
(2S)-2-[[2-(2-cyanophenyl)-1-cyclohexylbenzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.2063 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.21358 229.9
[M+Na]+ 556.19552 236.3
[M-H]- 532.19902 233.6
[M+NH4]+ 551.24012 231.8
[M+K]+ 572.16946 224.9
[M+H-H2O]+ 516.20356 212.6
[M+HCOO]- 578.20450 237.2
[M+CH3COO]- 592.22015 232.4
[M+Na-2H]- 554.18097 224.6
[M]+ 533.20575 221.7
[M]- 533.20685 221.7
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.