PubChemLite - Schembl3039378 (C34H40N2O6S)

Structural Information

Molecular Formula

SMILES

CCOCCOC1=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/C34H40N2O6S/c1-3-40-19-20-42-32-11-6-26(7-12-32)27-8-13-33-29(22-27)23-28(16-21-43(33,38)39)34(37)35-30-9-4-25(5-10-30)24-36(2)31-14-17-41-18-15-31/h4-13,22-23,31H,3,14-21,24H2,1-2H3,(H,35,37)

InChIKey

WRFBEQOISDTOTD-UHFFFAOYSA-N

Compound name

7-[4-(2-ethoxyethoxy)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]+	605.26798	249.4
[M+Na]+	627.24992	248.9
[M-H]-	603.25342	262.2
[M+NH4]+	622.29452	252.0
[M+K]+	643.22386	252.0
[M+H-H2O]+	587.25796	238.4
[M+HCOO]-	649.25890	260.1
[M+CH3COO]-	663.27455	261.9
[M+Na-2H]-	625.23537	247.7
[M]+	604.26015	249.8
[M]-	604.26125	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.26798

249.4

[M+Na]+

627.24992

248.9

[M-H]-

603.25342

262.2

[M+NH4]+

622.29452

252.0

[M+K]+

643.22386

252.0

[M+H-H2O]+

587.25796

238.4

[M+HCOO]-

649.25890

260.1

[M+CH3COO]-

663.27455

261.9

[M+Na-2H]-

625.23537

247.7

[M]+

604.26015

249.8

[M]-

604.26125

249.8

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

Schembl3039378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe