PubChemLite - Schembl6343597 (C36H45N3O4)

Structural Information

Molecular Formula

SMILES

CCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCC(=C3)C(=O)NC4=CC=C(C=C4)CN(C)C5CCOCC5)C

InChI

InChI=1S/C36H45N3O4/c1-4-19-41-22-23-43-34-12-7-28(8-13-34)29-9-14-35-31(24-29)25-30(15-18-38(35)2)36(40)37-32-10-5-27(6-11-32)26-39(3)33-16-20-42-21-17-33/h5-14,24-25,33H,4,15-23,26H2,1-3H3,(H,37,40)

InChIKey

NMBQGCUKPNPADJ-UHFFFAOYSA-N

Compound name

1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-[4-(2-propoxyethoxy)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]+	584.34828	249.6
[M+Na]+	606.33022	248.0
[M-H]-	582.33372	261.3
[M+NH4]+	601.37482	249.7
[M+K]+	622.30416	249.7
[M+H-H2O]+	566.33826	236.5
[M+HCOO]-	628.33920	262.3
[M+CH3COO]-	642.35485	263.9
[M+Na-2H]-	604.31567	246.0
[M]+	583.34045	247.3
[M]-	583.34155	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.34828

249.6

[M+Na]+

606.33022

248.0

[M-H]-

582.33372

261.3

[M+NH4]+

601.37482

249.7

[M+K]+

622.30416

249.7

[M+H-H2O]+

566.33826

236.5

[M+HCOO]-

628.33920

262.3

[M+CH3COO]-

642.35485

263.9

[M+Na-2H]-

604.31567

246.0

[M]+

583.34045

247.3

[M]-

583.34155

247.3

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

Schembl6343597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe