PubChemLite - Schembl3026537 (C31H34N2O3)

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)C5CCOCC5

InChI

InChI=1S/C31H34N2O3/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(13-18-36-30)31(34)32-28-10-5-23(6-11-28)21-33(2)29-14-16-35-17-15-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)

InChIKey

SIVMATYKQPCGGC-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)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]+	483.26424	223.9
[M+Na]+	505.24618	224.3
[M-H]-	481.24968	238.2
[M+NH4]+	500.29078	228.0
[M+K]+	521.22012	226.7
[M+H-H2O]+	465.25422	213.5
[M+HCOO]-	527.25516	238.6
[M+CH3COO]-	541.27081	229.8
[M+Na-2H]-	503.23163	223.3
[M]+	482.25641	218.8
[M]-	482.25751	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26424

223.9

[M+Na]+

505.24618

224.3

[M-H]-

481.24968

238.2

[M+NH4]+

500.29078

228.0

[M+K]+

521.22012

226.7

[M+H-H2O]+

465.25422

213.5

[M+HCOO]-

527.25516

238.6

[M+CH3COO]-

541.27081

229.8

[M+Na-2H]-

503.23163

223.3

[M]+

482.25641

218.8

[M]-

482.25751

218.8

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

Schembl3026537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe