PubChemLite - Chembl224272 (C29H28N4O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C5=CSC=N5)N=C2C6=COC=C6

InChI

InChI=1S/C29H28N4O3S/c34-23-9-6-19(7-10-23)14-24(26-17-37-18-30-26)32-29(35)20-8-11-27-25(15-20)31-28(21-12-13-36-16-21)33(27)22-4-2-1-3-5-22/h6-13,15-18,22,24,34H,1-5,14H2,(H,32,35)/t24-/m0/s1

InChIKey

XXLLGUUTLDYNSS-DEOSSOPVSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(4-hydroxyphenyl)-1-(1,3-thiazol-4-yl)ethyl]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]+	513.19551	215.0
[M+Na]+	535.17745	221.2
[M-H]-	511.18095	229.1
[M+NH4]+	530.22205	221.5
[M+K]+	551.15139	216.3
[M+H-H2O]+	495.18549	207.0
[M+HCOO]-	557.18643	228.5
[M+CH3COO]-	571.20208	222.9
[M+Na-2H]-	533.16290	209.8
[M]+	512.18768	218.2
[M]-	512.18878	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.19551

215.0

[M+Na]+

535.17745

221.2

[M-H]-

511.18095

229.1

[M+NH4]+

530.22205

221.5

[M+K]+

551.15139

216.3

[M+H-H2O]+

495.18549

207.0

[M+HCOO]-

557.18643

228.5

[M+CH3COO]-

571.20208

222.9

[M+Na-2H]-

533.16290

209.8

[M]+

512.18768

218.2

[M]-

512.18878

218.2

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

Chembl224272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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