CID 490966

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

Structural Information

Molecular Formula
C28H29N3O5S
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CSC=C4)C5CCCCC5)OC
InChI
InChI=1S/C28H29N3O5S/c1-35-23-11-9-17(15-24(23)36-2)25(28(33)34)30-27(32)18-8-10-22-21(14-18)29-26(19-12-13-37-16-19)31(22)20-6-4-3-5-7-20/h8-16,20,25H,3-7H2,1-2H3,(H,30,32)(H,33,34)
InChIKey
YEQIZGMTKFRWPC-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.1828 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.19008 220.8
[M+Na]+ 542.17202 224.5
[M-H]- 518.17552 231.0
[M+NH4]+ 537.21662 227.4
[M+K]+ 558.14596 220.2
[M+H-H2O]+ 502.18006 212.1
[M+HCOO]- 564.18100 232.1
[M+CH3COO]- 578.19665 227.3
[M+Na-2H]- 540.15747 215.2
[M]+ 519.18225 224.3
[M]- 519.18335 224.3
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.