PubChemLite - Schembl5238081 (C32H34N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCC(=O)CC5

InChI

InChI=1S/C32H34N2O3/c1-22-3-7-24(8-4-22)25-9-16-31-27(19-25)20-26(17-18-37-31)32(36)33-28-10-5-23(6-11-28)21-34(2)29-12-14-30(35)15-13-29/h3-11,16,19-20,29H,12-15,17-18,21H2,1-2H3,(H,33,36)

InChIKey

GZCZPSPUSMRARM-UHFFFAOYSA-N

Compound name

N-[4-[[methyl-(4-oxocyclohexyl)amino]methyl]phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-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]+	495.26424	226.7
[M+Na]+	517.24618	227.5
[M-H]-	493.24968	240.6
[M+NH4]+	512.29078	231.7
[M+K]+	533.22012	228.6
[M+H-H2O]+	477.25422	216.3
[M+HCOO]-	539.25516	242.1
[M+CH3COO]-	553.27081	232.5
[M+Na-2H]-	515.23163	224.6
[M]+	494.25641	221.0
[M]-	494.25751	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.26424

226.7

[M+Na]+

517.24618

227.5

[M-H]-

493.24968

240.6

[M+NH4]+

512.29078

231.7

[M+K]+

533.22012

228.6

[M+H-H2O]+

477.25422

216.3

[M+HCOO]-

539.25516

242.1

[M+CH3COO]-

553.27081

232.5

[M+Na-2H]-

515.23163

224.6

[M]+

494.25641

221.0

[M]-

494.25751

221.0

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

Schembl5238081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe