CID 490965

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

Structural Information

Molecular Formula
C28H30N4O5
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CN4)C5CCCCC5)OC
InChI
InChI=1S/C28H30N4O5/c1-36-23-13-11-17(16-24(23)37-2)25(28(34)35)31-27(33)18-10-12-22-21(15-18)30-26(20-9-6-14-29-20)32(22)19-7-4-3-5-8-19/h6,9-16,19,25,29H,3-5,7-8H2,1-2H3,(H,31,33)(H,34,35)
InChIKey
LZADFPJVMCWOPG-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(1H-pyrrol-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

502.22162 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.22890 215.5
[M+Na]+ 525.21084 217.9
[M-H]- 501.21434 223.2
[M+NH4]+ 520.25544 219.6
[M+K]+ 541.18478 213.1
[M+H-H2O]+ 485.21888 204.7
[M+HCOO]- 547.21982 228.2
[M+CH3COO]- 561.23547 221.0
[M+Na-2H]- 523.19629 210.5
[M]+ 502.22107 214.7
[M]- 502.22217 214.7
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.