PubChemLite - Chembl221711 (C31H31N5O4S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6

InChI

InChI=1S/C31H31N5O4S/c1-19(37)32-31-35-27(18-41-31)25(15-20-7-10-24(38)11-8-20)34-30(39)21-9-12-28-26(16-21)33-29(22-13-14-40-17-22)36(28)23-5-3-2-4-6-23/h7-14,16-18,23,25,38H,2-6,15H2,1H3,(H,34,39)(H,32,35,37)/t25-/m0/s1

InChIKey

TXSGZWQLRFNDPJ-VWLOTQADSA-N

Compound name

N-[(1S)-1-(2-acetamido-1,3-thiazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide

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]+	570.21694	227.1
[M+Na]+	592.19888	231.3
[M-H]-	568.20238	241.3
[M+NH4]+	587.24348	230.8
[M+K]+	608.17282	227.4
[M+H-H2O]+	552.20692	219.1
[M+HCOO]-	614.20786	240.1
[M+CH3COO]-	628.22351	233.6
[M+Na-2H]-	590.18433	221.6
[M]+	569.20911	230.8
[M]-	569.21021	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.21694

227.1

[M+Na]+

592.19888

231.3

[M-H]-

568.20238

241.3

[M+NH4]+

587.24348

230.8

[M+K]+

608.17282

227.4

[M+H-H2O]+

552.20692

219.1

[M+HCOO]-

614.20786

240.1

[M+CH3COO]-

628.22351

233.6

[M+Na-2H]-

590.18433

221.6

[M]+

569.20911

230.8

[M]-

569.21021

230.8

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

Chembl221711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe