PubChemLite - Chembl392486 (C31H33N5O3S)

Structural Information

Molecular Formula

SMILES

CN(C)C1=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/C31H33N5O3S/c1-35(2)31-34-27(19-40-31)25(16-20-8-11-24(37)12-9-20)33-30(38)21-10-13-28-26(17-21)32-29(22-14-15-39-18-22)36(28)23-6-4-3-5-7-23/h8-15,17-19,23,25,37H,3-7,16H2,1-2H3,(H,33,38)/t25-/m0/s1

InChIKey

QZUSBKDAIFBGJT-VWLOTQADSA-N

Compound name

1-cyclohexyl-N-[(1S)-1-[2-(dimethylamino)-1,3-thiazol-4-yl]-2-(4-hydroxyphenyl)ethyl]-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]+	556.23768	226.4
[M+Na]+	578.21962	231.2
[M-H]-	554.22312	241.7
[M+NH4]+	573.26422	231.5
[M+K]+	594.19356	227.5
[M+H-H2O]+	538.22766	218.0
[M+HCOO]-	600.22860	240.4
[M+CH3COO]-	614.24425	233.6
[M+Na-2H]-	576.20507	220.5
[M]+	555.22985	231.2
[M]-	555.23095	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.23768

226.4

[M+Na]+

578.21962

231.2

[M-H]-

554.22312

241.7

[M+NH4]+

573.26422

231.5

[M+K]+

594.19356

227.5

[M+H-H2O]+

538.22766

218.0

[M+HCOO]-

600.22860

240.4

[M+CH3COO]-

614.24425

233.6

[M+Na-2H]-

576.20507

220.5

[M]+

555.22985

231.2

[M]-

555.23095

231.2

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

Chembl392486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe