CID 490935

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

Structural Information

Molecular Formula
C37H37N3O6
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)OCC5=CC=CC=C5)C6CCCCC6)OC
InChI
InChI=1S/C37H37N3O6/c1-44-32-20-16-26(22-33(32)45-2)34(37(42)43)39-36(41)27-15-19-31-30(21-27)38-35(40(31)28-11-7-4-8-12-28)25-13-17-29(18-14-25)46-23-24-9-5-3-6-10-24/h3,5-6,9-10,13-22,28,34H,4,7-8,11-12,23H2,1-2H3,(H,39,41)(H,42,43)
InChIKey
ARIOSYLFDOZXFD-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.26825 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.27553 245.6
[M+Na]+ 642.25747 245.6
[M-H]- 618.26097 256.8
[M+NH4]+ 637.30207 243.8
[M+K]+ 658.23141 241.1
[M+H-H2O]+ 602.26551 231.1
[M+HCOO]- 664.26645 257.5
[M+CH3COO]- 678.28210 248.7
[M+Na-2H]- 640.24292 240.9
[M]+ 619.26770 246.1
[M]- 619.26880 246.1
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.