CID 490968

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

Structural Information

Molecular Formula
C33H37N3O6
SMILES
CC(C)OC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NC(C5=CC(=C(C=C5)OC)OC)C(=O)O
InChI
InChI=1S/C33H37N3O6/c1-20(2)42-25-14-10-21(11-15-25)31-34-26-18-23(12-16-27(26)36(31)24-8-6-5-7-9-24)32(37)35-30(33(38)39)22-13-17-28(40-3)29(19-22)41-4/h10-20,24,30H,5-9H2,1-4H3,(H,35,37)(H,38,39)
InChIKey
JCDJMAKBCFWKQN-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(4-propan-2-yloxyphenyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.26825 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.27553 236.2
[M+Na]+ 594.25747 237.0
[M-H]- 570.26097 245.1
[M+NH4]+ 589.30207 237.3
[M+K]+ 610.23141 233.8
[M+H-H2O]+ 554.26551 223.8
[M+HCOO]- 616.26645 247.8
[M+CH3COO]- 630.28210 257.7
[M+Na-2H]- 592.24292 230.2
[M]+ 571.26770 238.1
[M]- 571.26880 238.1
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.