CID 490990

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

Structural Information

Molecular Formula
C29H27N5O4
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=N6
InChI
InChI=1S/C29H27N5O4/c35-19-10-11-22-20(15-19)21(16-31-22)26(29(37)38)33-28(36)17-9-12-25-24(14-17)32-27(23-8-4-5-13-30-23)34(25)18-6-2-1-3-7-18/h4-5,8-16,18,26,31,35H,1-3,6-7H2,(H,33,36)(H,37,38)/t26-/m0/s1
InChIKey
DSCGIIBFHCNVTB-SANMLTNESA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-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

509.2063 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.21358 212.9
[M+Na]+ 532.19552 216.7
[M-H]- 508.19902 219.7
[M+NH4]+ 527.24012 215.7
[M+K]+ 548.16946 209.7
[M+H-H2O]+ 492.20356 201.9
[M+HCOO]- 554.20450 223.3
[M+CH3COO]- 568.22015 218.0
[M+Na-2H]- 530.18097 210.8
[M]+ 509.20575 210.2
[M]- 509.20685 210.2
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.