PubChemLite - Schembl3032178 (C36H44N2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=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/C36H44N2O6S/c1-3-4-18-42-21-22-44-34-12-7-28(8-13-34)29-9-14-35-31(24-29)25-30(17-23-45(35,40)41)36(39)37-32-10-5-27(6-11-32)26-38(2)33-15-19-43-20-16-33/h5-14,24-25,33H,3-4,15-23,26H2,1-2H3,(H,37,39)

InChIKey

NGTYGRWMUBDBIP-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)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]+	633.29928	256.9
[M+Na]+	655.28122	255.4
[M-H]-	631.28472	269.3
[M+NH4]+	650.32582	258.3
[M+K]+	671.25516	258.3
[M+H-H2O]+	615.28926	245.5
[M+HCOO]-	677.29020	266.9
[M+CH3COO]-	691.30585	267.1
[M+Na-2H]-	653.26667	254.3
[M]+	632.29145	257.8
[M]-	632.29255	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.29928

256.9

[M+Na]+

655.28122

255.4

[M-H]-

631.28472

269.3

[M+NH4]+

650.32582

258.3

[M+K]+

671.25516

258.3

[M+H-H2O]+

615.28926

245.5

[M+HCOO]-

677.29020

266.9

[M+CH3COO]-

691.30585

267.1

[M+Na-2H]-

653.26667

254.3

[M]+

632.29145

257.8

[M]-

632.29255

257.8

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

Schembl3032178

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe