PubChemLite - Schembl5654453 (C37H41N3O4S)

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)C5=CC=CC=N5)CCC

InChI

InChI=1S/C37H41N3O4S/c1-3-5-23-43-24-25-44-33-14-9-28(10-15-33)29-11-18-35-31(26-29)27-30(19-22-40(35)21-4-2)37(41)39-32-12-16-34(17-13-32)45(42)36-8-6-7-20-38-36/h6-18,20,26-27H,3-5,19,21-25H2,1-2H3,(H,39,41)

InChIKey

ZOXZKYLSDDIZNB-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-(4-pyridin-2-ylsulfinylphenyl)-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]+	624.28908	257.3
[M+Na]+	646.27102	258.0
[M-H]-	622.27452	266.5
[M+NH4]+	641.31562	256.1
[M+K]+	662.24496	256.6
[M+H-H2O]+	606.27906	244.4
[M+HCOO]-	668.28000	266.6
[M+CH3COO]-	682.29565	259.7
[M+Na-2H]-	644.25647	253.8
[M]+	623.28125	259.1
[M]-	623.28235	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.28908

257.3

[M+Na]+

646.27102

258.0

[M-H]-

622.27452

266.5

[M+NH4]+

641.31562

256.1

[M+K]+

662.24496

256.6

[M+H-H2O]+

606.27906

244.4

[M+HCOO]-

668.28000

266.6

[M+CH3COO]-

682.29565

259.7

[M+Na-2H]-

644.25647

253.8

[M]+

623.28125

259.1

[M]-

623.28235

259.1

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

Schembl5654453

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe