PubChemLite - Schembl7975080 (C33H38N2O4S)

Structural Information

Molecular Formula

SMILES

CCCC1=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/c1-3-4-24-5-9-26(10-6-24)27-11-14-32-29(21-27)22-28(17-20-40(32,37)38)33(36)34-30-12-7-25(8-13-30)23-35(2)31-15-18-39-19-16-31/h5-14,21-22,31H,3-4,15-20,23H2,1-2H3,(H,34,36)

InChIKey

PKKAZNJQMVNSEF-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propylphenyl)-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	241.0
[M+Na]+	581.24447	241.7
[M-H]-	557.24797	254.2
[M+NH4]+	576.28907	245.7
[M+K]+	597.21841	242.9
[M+H-H2O]+	541.25251	230.5
[M+HCOO]-	603.25345	251.7
[M+CH3COO]-	617.26910	245.6
[M+Na-2H]-	579.22992	238.8
[M]+	558.25470	238.6
[M]-	558.25580	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.26253

241.0

[M+Na]+

581.24447

241.7

[M-H]-

557.24797

254.2

[M+NH4]+

576.28907

245.7

[M+K]+

597.21841

242.9

[M+H-H2O]+

541.25251

230.5

[M+HCOO]-

603.25345

251.7

[M+CH3COO]-

617.26910

245.6

[M+Na-2H]-

579.22992

238.8

[M]+

558.25470

238.6

[M]-

558.25580

238.6

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

Schembl7975080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe