PubChemLite - Schembl7972293 (C31H34N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5

InChI

InChI=1S/C31H34N2O3S/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(15-18-37(30)35)31(34)32-28-10-5-23(6-11-28)21-33(2)29-13-16-36-17-14-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)

InChIKey

BAEMGBFNQUIRCS-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-1-oxo-2,3-dihydro-1lambda4-benzothiepine-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]+	515.23628	229.8
[M+Na]+	537.21822	230.6
[M-H]-	513.22172	243.4
[M+NH4]+	532.26282	234.6
[M+K]+	553.19216	231.7
[M+H-H2O]+	497.22626	220.1
[M+HCOO]-	559.22720	241.1
[M+CH3COO]-	573.24285	235.2
[M+Na-2H]-	535.20367	227.1
[M]+	514.22845	226.0
[M]-	514.22955	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.23628

229.8

[M+Na]+

537.21822

230.6

[M-H]-

513.22172

243.4

[M+NH4]+

532.26282

234.6

[M+K]+

553.19216

231.7

[M+H-H2O]+

497.22626

220.1

[M+HCOO]-

559.22720

241.1

[M+CH3COO]-

573.24285

235.2

[M+Na-2H]-

535.20367

227.1

[M]+

514.22845

226.0

[M]-

514.22955

226.0

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

Schembl7972293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe