CID 490952

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

Structural Information

Molecular Formula
C29H31N3O6
SMILES
COC1=C(C=C(C=C1)C(C(=O)OC)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CO4)C5CCCCC5)OC
InChI
InChI=1S/C29H31N3O6/c1-35-23-14-12-18(17-25(23)36-2)26(29(34)37-3)31-28(33)19-11-13-22-21(16-19)30-27(24-10-7-15-38-24)32(22)20-8-5-4-6-9-20/h7,10-17,20,26H,4-6,8-9H2,1-3H3,(H,31,33)
InChIKey
YWKPHTREVDOCCV-UHFFFAOYSA-N
Compound name
methyl 2-[[1-cyclohexyl-2-(furan-2-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2213 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.22858 221.7
[M+Na]+ 540.21052 224.7
[M-H]- 516.21402 233.7
[M+NH4]+ 535.25512 226.7
[M+K]+ 556.18446 223.0
[M+H-H2O]+ 500.21856 211.1
[M+HCOO]- 562.21950 237.5
[M+CH3COO]- 576.23515 245.6
[M+Na-2H]- 538.19597 217.0
[M]+ 517.22075 226.0
[M]- 517.22185 226.0
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.