PubChemLite - (2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[4-(trifluoromethylsulfonylamino)phenyl]propanoic acid (C28H27F3N4O6S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)NS(=O)(=O)C(F)(F)F)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C28H27F3N4O6S/c29-28(30,31)42(39,40)34-20-9-6-17(7-10-20)14-23(27(37)38)33-26(36)18-8-11-24-22(15-18)32-25(19-12-13-41-16-19)35(24)21-4-2-1-3-5-21/h6-13,15-16,21,23,34H,1-5,14H2,(H,33,36)(H,37,38)/t23-/m0/s1

InChIKey

SCPJGMSZGHTFGR-QHCPKHFHSA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-(trifluoromethylsulfonylamino)phenyl]propanoic 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]+	605.16762	230.7
[M+Na]+	627.14956	233.5
[M-H]-	603.15306	237.6
[M+NH4]+	622.19416	231.8
[M+K]+	643.12350	230.4
[M+H-H2O]+	587.15760	220.8
[M+HCOO]-	649.15854	236.6
[M+CH3COO]-	663.17419	255.4
[M+Na-2H]-	625.13501	229.8
[M]+	604.15979	229.9
[M]-	604.16089	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.16762

230.7

[M+Na]+

627.14956

233.5

[M-H]-

603.15306

237.6

[M+NH4]+

622.19416

231.8

[M+K]+

643.12350

230.4

[M+H-H2O]+

587.15760

220.8

[M+HCOO]-

649.15854

236.6

[M+CH3COO]-

663.17419

255.4

[M+Na-2H]-

625.13501

229.8

[M]+

604.15979

229.9

[M]-

604.16089

229.9

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

(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[4-(trifluoromethylsulfonylamino)phenyl]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe