CID 490934

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

Structural Information

Molecular Formula
C30H31N3O7
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)O)C5CCCCC5)OC
InChI
InChI=1S/C30H31N3O7/c1-39-25-13-10-17(16-26(25)40-2)27(30(37)38)32-29(36)19-8-11-22-21(14-19)31-28(18-9-12-23(34)24(35)15-18)33(22)20-6-4-3-5-7-20/h8-16,20,27,34-35H,3-7H2,1-2H3,(H,32,36)(H,37,38)
InChIKey
INDVXJAGYTURKO-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(3,4-dihydroxyphenyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.2162 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.22348 225.8
[M+Na]+ 568.20542 228.0
[M-H]- 544.20892 233.1
[M+NH4]+ 563.25002 227.0
[M+K]+ 584.17936 224.5
[M+H-H2O]+ 528.21346 214.5
[M+HCOO]- 590.21440 236.7
[M+CH3COO]- 604.23005 248.6
[M+Na-2H]- 566.19087 221.4
[M]+ 545.21565 226.0
[M]- 545.21675 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.