CID 490951

Benzeneacetic acid, a-[[[1-cyclohexyl-2-(2-pyridinyl)-1h-benzimidazol-5-yl]carbonyl]amino]-3,4-dimethoxy-, methyl ester

Structural Information

Molecular Formula
C30H32N4O5
SMILES
COC1=C(C=C(C=C1)C(C(=O)OC)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5)OC
InChI
InChI=1S/C30H32N4O5/c1-37-25-15-13-19(18-26(25)38-2)27(30(36)39-3)33-29(35)20-12-14-24-23(17-20)32-28(22-11-7-8-16-31-22)34(24)21-9-5-4-6-10-21/h7-8,11-18,21,27H,4-6,9-10H2,1-3H3,(H,33,35)
InChIKey
XHZVZPCOUWDEHG-UHFFFAOYSA-N
Compound name
methyl 2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.23724 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.24452 226.0
[M+Na]+ 551.22646 228.6
[M-H]- 527.22996 235.0
[M+NH4]+ 546.27106 228.2
[M+K]+ 567.20040 224.2
[M+H-H2O]+ 511.23450 212.5
[M+HCOO]- 573.23544 239.6
[M+CH3COO]- 587.25109 231.3
[M+Na-2H]- 549.21191 223.2
[M]+ 528.23669 227.7
[M]- 528.23779 227.7
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.