PubChemLite - Schembl7968866 (C37H46N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCCOCCOC1=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/C37H46N2O6S/c1-3-4-5-19-43-22-23-45-35-13-8-29(9-14-35)30-10-15-36-32(25-30)26-31(18-24-46(36,41)42)37(40)38-33-11-6-28(7-12-33)27-39(2)34-16-20-44-21-17-34/h6-15,25-26,34H,3-5,16-24,27H2,1-2H3,(H,38,40)

InChIKey

JPAGORHYYDUBME-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-[4-(2-pentoxyethoxy)phenyl]-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]+	647.31498	260.7
[M+Na]+	669.29692	258.7
[M-H]-	645.30042	272.7
[M+NH4]+	664.34152	261.5
[M+K]+	685.27086	261.4
[M+H-H2O]+	629.30496	249.1
[M+HCOO]-	691.30590	270.3
[M+CH3COO]-	705.32155	269.6
[M+Na-2H]-	667.28237	257.6
[M]+	646.30715	261.7
[M]-	646.30825	261.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.31498

260.7

[M+Na]+

669.29692

258.7

[M-H]-

645.30042

272.7

[M+NH4]+

664.34152

261.5

[M+K]+

685.27086

261.4

[M+H-H2O]+

629.30496

249.1

[M+HCOO]-

691.30590

270.3

[M+CH3COO]-

705.32155

269.6

[M+Na-2H]-

667.28237

257.6

[M]+

646.30715

261.7

[M]-

646.30825

261.7

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

Schembl7968866

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe