PubChemLite - Ont-093 (C32H38N4O)

Structural Information

Molecular Formula

SMILES

CCOC/C=C/C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=C(C=C3)NC(C)C)C4=CC=C(C=C4)NC(C)C

InChI

InChI=1S/C32H38N4O/c1-6-37-21-7-8-24-9-11-27(12-10-24)32-35-30(25-13-17-28(18-14-25)33-22(2)3)31(36-32)26-15-19-29(20-16-26)34-23(4)5/h7-20,22-23,33-34H,6,21H2,1-5H3,(H,35,36)/b8-7+

InChIKey

RSJCLODJSVZNQA-BQYQJAHWSA-N

Compound name

4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]-4-[4-(propan-2-ylamino)phenyl]-1H-imidazol-5-yl]-N-propan-2-ylaniline

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]+	495.31185	227.0
[M+Na]+	517.29379	229.6
[M-H]-	493.29729	235.3
[M+NH4]+	512.33839	231.3
[M+K]+	533.26773	221.1
[M+H-H2O]+	477.30183	214.4
[M+HCOO]-	539.30277	244.6
[M+CH3COO]-	553.31842	247.8
[M+Na-2H]-	515.27924	222.9
[M]+	494.30402	226.9
[M]-	494.30512	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.31185

227.0

[M+Na]+

517.29379

229.6

[M-H]-

493.29729

235.3

[M+NH4]+

512.33839

231.3

[M+K]+

533.26773

221.1

[M+H-H2O]+

477.30183

214.4

[M+HCOO]-

539.30277

244.6

[M+CH3COO]-

553.31842

247.8

[M+Na-2H]-

515.27924

222.9

[M]+

494.30402

226.9

[M]-

494.30512

226.9

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

Ont-093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe