PubChemLite - Schembl7971985 (C33H38N2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=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/C33H38N2O4S/c1-23(2)25-6-8-26(9-7-25)27-10-13-32-29(20-27)21-28(16-19-40(32,37)38)33(36)34-30-11-4-24(5-12-30)22-35(3)31-14-17-39-18-15-31/h4-13,20-21,23,31H,14-19,22H2,1-3H3,(H,34,36)

InChIKey

SEOYGBIDTWGQNZ-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propan-2-ylphenyl)-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]+	559.26253	239.7
[M+Na]+	581.24447	240.1
[M-H]-	557.24797	253.0
[M+NH4]+	576.28907	244.4
[M+K]+	597.21841	242.1
[M+H-H2O]+	541.25251	229.6
[M+HCOO]-	603.25345	249.5
[M+CH3COO]-	617.26910	244.3
[M+Na-2H]-	579.22992	236.9
[M]+	558.25470	236.9
[M]-	558.25580	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.26253

239.7

[M+Na]+

581.24447

240.1

[M-H]-

557.24797

253.0

[M+NH4]+

576.28907

244.4

[M+K]+

597.21841

242.1

[M+H-H2O]+

541.25251

229.6

[M+HCOO]-

603.25345

249.5

[M+CH3COO]-

617.26910

244.3

[M+Na-2H]-

579.22992

236.9

[M]+

558.25470

236.9

[M]-

558.25580

236.9

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

Schembl7971985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe