PubChemLite - Schembl5657628 (C39H45N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CC=C5)CC(C)C

InChI

InChI=1S/C39H45N3O4S/c1-4-5-21-45-22-23-46-36-13-8-31(9-14-36)32-10-17-38-34(24-32)25-33(18-20-42(38)27-29(2)3)39(43)41-35-11-15-37(16-12-35)47(44)28-30-7-6-19-40-26-30/h6-17,19,24-26,29H,4-5,18,20-23,27-28H2,1-3H3,(H,41,43)

InChIKey

JKFZUQATDPAXJP-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-3-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-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]+	652.32033	263.3
[M+Na]+	674.30227	262.7
[M-H]-	650.30577	272.2
[M+NH4]+	669.34687	260.9
[M+K]+	690.27621	261.9
[M+H-H2O]+	634.31031	250.5
[M+HCOO]-	696.31125	271.0
[M+CH3COO]-	710.32690	268.5
[M+Na-2H]-	672.28772	258.3
[M]+	651.31250	265.3
[M]-	651.31360	265.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

652.32033

263.3

[M+Na]+

674.30227

262.7

[M-H]-

650.30577

272.2

[M+NH4]+

669.34687

260.9

[M+K]+

690.27621

261.9

[M+H-H2O]+

634.31031

250.5

[M+HCOO]-

696.31125

271.0

[M+CH3COO]-

710.32690

268.5

[M+Na-2H]-

672.28772

258.3

[M]+

651.31250

265.3

[M]-

651.31360

265.3

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

Schembl5657628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe