CID 491273

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

Structural Information

Molecular Formula
C29H31N3O5S
SMILES
COC1=C(C=C(C=C1)CC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CS4)C5CCCCC5)OC
InChI
InChI=1S/C29H31N3O5S/c1-36-24-13-10-18(16-25(24)37-2)15-22(29(34)35)31-28(33)19-11-12-23-21(17-19)30-27(26-9-6-14-38-26)32(23)20-7-4-3-5-8-20/h6,9-14,16-17,20,22H,3-5,7-8,15H2,1-2H3,(H,31,33)(H,34,35)
InChIKey
AJTRTXKDVAFWNP-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-thiophen-2-ylbenzimidazole-5-carbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.1984 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.20568 224.8
[M+Na]+ 556.18762 228.0
[M-H]- 532.19112 234.8
[M+NH4]+ 551.23222 230.8
[M+K]+ 572.16156 223.6
[M+H-H2O]+ 516.19566 215.9
[M+HCOO]- 578.19660 235.7
[M+CH3COO]- 592.21225 230.9
[M+Na-2H]- 554.17307 218.7
[M]+ 533.19785 228.5
[M]- 533.19895 228.5
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.