PubChemLite - Schembl3031528 (C33H38N2O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=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/C33H38N2O5S/c1-3-17-40-31-11-6-25(7-12-31)26-8-13-32-28(21-26)22-27(16-20-41(32,37)38)33(36)34-29-9-4-24(5-10-29)23-35(2)30-14-18-39-19-15-30/h4-13,21-22,30H,3,14-20,23H2,1-2H3,(H,34,36)

InChIKey

WNHIWAOWRVKMLI-UHFFFAOYSA-N

Compound name

N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-7-(4-propoxyphenyl)-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]+	575.25738	243.4
[M+Na]+	597.23932	243.8
[M-H]-	573.24282	256.6
[M+NH4]+	592.28392	247.3
[M+K]+	613.21326	246.0
[M+H-H2O]+	557.24736	232.8
[M+HCOO]-	619.24830	254.3
[M+CH3COO]-	633.26395	247.8
[M+Na-2H]-	595.22477	241.7
[M]+	574.24955	242.3
[M]-	574.25065	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.25738

243.4

[M+Na]+

597.23932

243.8

[M-H]-

573.24282

256.6

[M+NH4]+

592.28392

247.3

[M+K]+

613.21326

246.0

[M+H-H2O]+

557.24736

232.8

[M+HCOO]-

619.24830

254.3

[M+CH3COO]-

633.26395

247.8

[M+Na-2H]-

595.22477

241.7

[M]+

574.24955

242.3

[M]-

574.25065

242.3

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

Schembl3031528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe