CID 490963

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

Structural Information

Molecular Formula
C29H32N4O5
SMILES
CN1C=CC=C1C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NC(C5=CC(=C(C=C5)OC)OC)C(=O)O
InChI
InChI=1S/C29H32N4O5/c1-32-15-7-10-23(32)27-30-21-16-19(11-13-22(21)33(27)20-8-5-4-6-9-20)28(34)31-26(29(35)36)18-12-14-24(37-2)25(17-18)38-3/h7,10-17,20,26H,4-6,8-9H2,1-3H3,(H,31,34)(H,35,36)
InChIKey
IRKXLQXXPHUIJE-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.23724 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.24452 221.5
[M+Na]+ 539.22646 224.7
[M-H]- 515.22996 230.7
[M+NH4]+ 534.27106 226.0
[M+K]+ 555.20040 220.4
[M+H-H2O]+ 499.23450 210.5
[M+HCOO]- 561.23544 235.2
[M+CH3COO]- 575.25109 227.5
[M+Na-2H]- 537.21191 215.5
[M]+ 516.23669 223.1
[M]- 516.23779 223.1
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.