CID 490961

(2r)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid

Structural Information

Molecular Formula
C28H28N4O4
SMILES
COC1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5
InChI
InChI=1S/C28H28N4O4/c1-36-21-13-10-18(11-14-21)25(28(34)35)31-27(33)19-12-15-24-23(17-19)30-26(22-9-5-6-16-29-22)32(24)20-7-3-2-4-8-20/h5-6,9-17,20,25H,2-4,7-8H2,1H3,(H,31,33)(H,34,35)/t25-/m1/s1
InChIKey
BTCXCXPUAVTWOY-RUZDIDTESA-N
Compound name
(2R)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-2-(4-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.21106 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.21834 213.5
[M+Na]+ 507.20028 216.0
[M-H]- 483.20378 221.2
[M+NH4]+ 502.24488 216.7
[M+K]+ 523.17422 210.3
[M+H-H2O]+ 467.20832 200.6
[M+HCOO]- 529.20926 226.3
[M+CH3COO]- 543.22491 218.9
[M+Na-2H]- 505.18573 211.9
[M]+ 484.21051 211.3
[M]- 484.21161 211.3
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.