PubChemLite - Schembl7931566 (C35H42N2O6S)

Structural Information

Molecular Formula

SMILES

CCOCCCOC1=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/C35H42N2O6S/c1-3-41-18-4-19-43-33-12-7-27(8-13-33)28-9-14-34-30(23-28)24-29(17-22-44(34,39)40)35(38)36-31-10-5-26(6-11-31)25-37(2)32-15-20-42-21-16-32/h5-14,23-24,32H,3-4,15-22,25H2,1-2H3,(H,36,38)

InChIKey

MWPSONICQHNLLP-UHFFFAOYSA-N

Compound name

7-[4-(3-ethoxypropoxy)phenyl]-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]+	619.28365	253.2
[M+Na]+	641.26559	252.2
[M-H]-	617.26909	265.8
[M+NH4]+	636.31019	255.2
[M+K]+	657.23953	255.1
[M+H-H2O]+	601.27363	242.0
[M+HCOO]-	663.27457	263.5
[M+CH3COO]-	677.29022	264.5
[M+Na-2H]-	639.25104	251.0
[M]+	618.27582	253.8
[M]-	618.27692	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.28365

253.2

[M+Na]+

641.26559

252.2

[M-H]-

617.26909

265.8

[M+NH4]+

636.31019

255.2

[M+K]+

657.23953

255.1

[M+H-H2O]+

601.27363

242.0

[M+HCOO]-

663.27457

263.5

[M+CH3COO]-

677.29022

264.5

[M+Na-2H]-

639.25104

251.0

[M]+

618.27582

253.8

[M]-

618.27692

253.8

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

Schembl7931566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe