PubChemLite - (e)-3-[4-[1-cyclohexyl-5-[[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-oxo-ethyl]carbamoyl]benzimidazol-2-yl]phenyl]prop-2-enoic acid (C33H33N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=C(C=C4)/C=C/C(=O)O)C5CCCCC5)OC

InChI

InChI=1S/C33H33N3O7/c1-42-27-16-14-22(19-28(27)43-2)30(33(40)41)35-32(39)23-13-15-26-25(18-23)34-31(36(26)24-6-4-3-5-7-24)21-11-8-20(9-12-21)10-17-29(37)38/h8-19,24,30H,3-7H2,1-2H3,(H,35,39)(H,37,38)(H,40,41)/b17-10+

InChIKey

BTWAZQAFOGIVDA-LICLKQGHSA-N

Compound name

(E)-3-[4-[5-[[carboxy-(3,4-dimethoxyphenyl)methyl]carbamoyl]-1-cyclohexylbenzimidazol-2-yl]phenyl]prop-2-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	584.23918	235.9
[M+Na]+	606.22112	236.5
[M-H]-	582.22462	243.6
[M+NH4]+	601.26572	235.6
[M+K]+	622.19506	232.6
[M+H-H2O]+	566.22916	223.9
[M+HCOO]-	628.23010	246.6
[M+CH3COO]-	642.24575	256.6
[M+Na-2H]-	604.20657	230.1
[M]+	583.23135	236.1
[M]-	583.23245	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.23918

235.9

[M+Na]+

606.22112

236.5

[M-H]-

582.22462

243.6

[M+NH4]+

601.26572

235.6

[M+K]+

622.19506

232.6

[M+H-H2O]+

566.22916

223.9

[M+HCOO]-

628.23010

246.6

[M+CH3COO]-

642.24575

256.6

[M+Na-2H]-

604.20657

230.1

[M]+

583.23135

236.1

[M]-

583.23245

236.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(e)-3-[4-[1-cyclohexyl-5-[[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-oxo-ethyl]carbamoyl]benzimidazol-2-yl]phenyl]prop-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe