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]+ 510.213576 212.9
[M+Na]+ 532.195518 216.7
[M-H]- 508.199024 219.7
[M+NH4]+ 527.240123 215.7
[M+K]+ 548.169458 209.7
[M+H-H2O]+ 492.203560 201.9
[M+HCOO]- 554.204501 223.3
[M+CH3COO]- 568.220151 218.0
[M+Na-2H]- 530.180966 210.8
[M]+ 509.20575142 210.2
[M]- 509.20684858 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.