PubChemLite - Schembl5659036 (C38H43N3O4S)

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=CC=CC=N5)CCC

InChI

InChI=1S/C38H43N3O4S/c1-3-5-23-44-24-25-45-35-14-9-29(10-15-35)30-11-18-37-32(26-30)27-31(19-22-41(37)21-4-2)38(42)40-33-12-16-36(17-13-33)46(43)28-34-8-6-7-20-39-34/h6-18,20,26-27H,3-5,19,21-25,28H2,1-2H3,(H,40,42)

InChIKey

XBIVWJLPKXIXCO-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-(pyridin-2-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]+	638.30468	261.0
[M+Na]+	660.28662	261.2
[M-H]-	636.29012	269.9
[M+NH4]+	655.33122	259.2
[M+K]+	676.26056	259.7
[M+H-H2O]+	620.29466	247.9
[M+HCOO]-	682.29560	269.9
[M+CH3COO]-	696.31125	263.0
[M+Na-2H]-	658.27207	257.0
[M]+	637.29685	263.0
[M]-	637.29795	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.30468

261.0

[M+Na]+

660.28662

261.2

[M-H]-

636.29012

269.9

[M+NH4]+

655.33122

259.2

[M+K]+

676.26056

259.7

[M+H-H2O]+

620.29466

247.9

[M+HCOO]-

682.29560

269.9

[M+CH3COO]-

696.31125

263.0

[M+Na-2H]-

658.27207

257.0

[M]+

637.29685

263.0

[M]-

637.29795

263.0

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

Schembl5659036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe