CID 490943

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

Structural Information

Molecular Formula
C32H31N3O6
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC5=CC=CC=C5O4)C6CCCCC6)OC
InChI
InChI=1S/C32H31N3O6/c1-39-26-15-13-20(18-27(26)40-2)29(32(37)38)34-31(36)21-12-14-24-23(16-21)33-30(35(24)22-9-4-3-5-10-22)28-17-19-8-6-7-11-25(19)41-28/h6-8,11-18,22,29H,3-5,9-10H2,1-2H3,(H,34,36)(H,37,38)
InChIKey
BETNQRXTRTYIBK-UHFFFAOYSA-N
Compound name
2-[[2-(1-benzofuran-2-yl)-1-cyclohexylbenzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.2213 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.22858 228.2
[M+Na]+ 576.21052 231.9
[M-H]- 552.21402 240.1
[M+NH4]+ 571.25512 231.8
[M+K]+ 592.18446 229.0
[M+H-H2O]+ 536.21856 217.5
[M+HCOO]- 598.21950 242.1
[M+CH3COO]- 612.23515 234.4
[M+Na-2H]- 574.19597 224.5
[M]+ 553.22075 232.1
[M]- 553.22185 232.1
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.