PubChemLite - Chembl225112 (C30H30N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=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/C30H30N4O3S/c1-19-31-27(18-38-19)25(15-20-7-10-24(35)11-8-20)33-30(36)21-9-12-28-26(16-21)32-29(22-13-14-37-17-22)34(28)23-5-3-2-4-6-23/h7-14,16-18,23,25,35H,2-6,15H2,1H3,(H,33,36)/t25-/m0/s1

InChIKey

YXPDYAXTVYHNJJ-VWLOTQADSA-N

Compound name

1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(4-hydroxyphenyl)-1-(2-methyl-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]+	527.21114	220.6
[M+Na]+	549.19308	227.0
[M-H]-	525.19658	234.9
[M+NH4]+	544.23768	226.7
[M+K]+	565.16702	222.0
[M+H-H2O]+	509.20112	212.7
[M+HCOO]-	571.20206	233.7
[M+CH3COO]-	585.21771	228.3
[M+Na-2H]-	547.17853	214.2
[M]+	526.20331	224.5
[M]-	526.20441	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.21114

220.6

[M+Na]+

549.19308

227.0

[M-H]-

525.19658

234.9

[M+NH4]+

544.23768

226.7

[M+K]+

565.16702

222.0

[M+H-H2O]+

509.20112

212.7

[M+HCOO]-

571.20206

233.7

[M+CH3COO]-

585.21771

228.3

[M+Na-2H]-

547.17853

214.2

[M]+

526.20331

224.5

[M]-

526.20441

224.5

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

Chembl225112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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