PubChemLite - Schembl7972132 (C31H34N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=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/C31H34N2O4S/c1-22-3-7-24(8-4-22)25-9-12-30-27(19-25)20-26(15-18-38(30,35)36)31(34)32-28-10-5-23(6-11-28)21-33(2)29-13-16-37-17-14-29/h3-12,19-20,29H,13-18,21H2,1-2H3,(H,32,34)

InChIKey

SDIJULUNGPSQQG-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-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]+	531.23122	233.3
[M+Na]+	553.21316	234.9
[M-H]-	529.21666	246.9
[M+NH4]+	548.25776	239.1
[M+K]+	569.18710	236.4
[M+H-H2O]+	513.22120	223.1
[M+HCOO]-	575.22214	244.7
[M+CH3COO]-	589.23779	238.7
[M+Na-2H]-	551.19861	232.0
[M]+	530.22339	230.4
[M]-	530.22449	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.23122

233.3

[M+Na]+

553.21316

234.9

[M-H]-

529.21666

246.9

[M+NH4]+

548.25776

239.1

[M+K]+

569.18710

236.4

[M+H-H2O]+

513.22120

223.1

[M+HCOO]-

575.22214

244.7

[M+CH3COO]-

589.23779

238.7

[M+Na-2H]-

551.19861

232.0

[M]+

530.22339

230.4

[M]-

530.22449

230.4

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

Schembl7972132

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe