CID 491000

(2s)-2-[[1-cyclohexyl-2-(6-methyl-2-pyridyl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C30H29N5O4
SMILES
CC1=NC(=CC=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](C5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C30H29N5O4/c1-17-6-5-9-24(32-17)28-33-25-14-18(10-13-26(25)35(28)19-7-3-2-4-8-19)29(37)34-27(30(38)39)22-16-31-23-12-11-20(36)15-21(22)23/h5-6,9-16,19,27,31,36H,2-4,7-8H2,1H3,(H,34,37)(H,38,39)/t27-/m0/s1
InChIKey
GLRFASOTYSPBJL-MHZLTWQESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(6-methylpyridin-2-yl)benzimidazole-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

523.222 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.22928 218.9
[M+Na]+ 546.21122 223.0
[M-H]- 522.21472 225.9
[M+NH4]+ 541.25582 221.4
[M+K]+ 562.18516 215.9
[M+H-H2O]+ 506.21926 208.0
[M+HCOO]- 568.22020 228.8
[M+CH3COO]- 582.23585 223.8
[M+Na-2H]- 544.19667 215.5
[M]+ 523.22145 216.9
[M]- 523.22255 216.9
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.