CID 490938

2-[[1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

Molecular Formula
C30H31N3O6
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=C(C=C4)O)C5CCCCC5)OC
InChI
InChI=1S/C30H31N3O6/c1-38-25-15-11-19(17-26(25)39-2)27(30(36)37)32-29(35)20-10-14-24-23(16-20)31-28(18-8-12-22(34)13-9-18)33(24)21-6-4-3-5-7-21/h8-17,21,27,34H,3-7H2,1-2H3,(H,32,35)(H,36,37)
InChIKey
CGAQLYPHDSLIMM-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2213 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.22858 223.8
[M+Na]+ 552.21052 226.0
[M-H]- 528.21402 232.0
[M+NH4]+ 547.25512 226.2
[M+K]+ 568.18446 221.8
[M+H-H2O]+ 512.21856 212.0
[M+HCOO]- 574.21950 236.0
[M+CH3COO]- 588.23515 246.6
[M+Na-2H]- 550.19597 220.0
[M]+ 529.22075 223.7
[M]- 529.22185 223.7
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.