PubChemLite - Schembl7975101 (C32H36N2O4S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2=CC3=C(C=C2)S(=O)(=O)CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5

InChI

InChI=1S/C32H36N2O4S/c1-3-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(16-19-39(31,36)37)32(35)33-29-11-6-24(7-12-29)22-34(2)30-14-17-38-18-15-30/h4-13,20-21,30H,3,14-19,22H2,1-2H3,(H,33,35)

InChIKey

LQCLFLIWPCTOEA-UHFFFAOYSA-N

Compound name

7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-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]+	545.24684	237.1
[M+Na]+	567.22878	238.3
[M-H]-	543.23228	250.5
[M+NH4]+	562.27338	242.4
[M+K]+	583.20272	239.7
[M+H-H2O]+	527.23682	226.8
[M+HCOO]-	589.23776	248.2
[M+CH3COO]-	603.25341	242.1
[M+Na-2H]-	565.21423	235.4
[M]+	544.23901	234.5
[M]-	544.24011	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.24684

237.1

[M+Na]+

567.22878

238.3

[M-H]-

543.23228

250.5

[M+NH4]+

562.27338

242.4

[M+K]+

583.20272

239.7

[M+H-H2O]+

527.23682

226.8

[M+HCOO]-

589.23776

248.2

[M+CH3COO]-

603.25341

242.1

[M+Na-2H]-

565.21423

235.4

[M]+

544.23901

234.5

[M]-

544.24011

234.5

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

Schembl7975101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe