PubChemLite - Schembl6343826 (C41H55N3O4)

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)CN(C)C5CCOCC5)CCC(C)C

InChI

InChI=1S/C41H55N3O4/c1-5-6-23-46-26-27-48-39-14-9-33(10-15-39)34-11-16-40-36(28-34)29-35(18-22-44(40)21-17-31(2)3)41(45)42-37-12-7-32(8-13-37)30-43(4)38-19-24-47-25-20-38/h7-16,28-29,31,38H,5-6,17-27,30H2,1-4H3,(H,42,45)

InChIKey

PKUDLPRCDFLZTK-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(3-methylbutyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]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]+	654.42653	268.5
[M+Na]+	676.40847	264.3
[M-H]-	652.41197	279.1
[M+NH4]+	671.45307	265.6
[M+K]+	692.38241	266.0
[M+H-H2O]+	636.41651	254.7
[M+HCOO]-	698.41745	278.5
[M+CH3COO]-	712.43310	277.5
[M+Na-2H]-	674.39392	261.6
[M]+	653.41870	267.0
[M]-	653.41980	267.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.42653

268.5

[M+Na]+

676.40847

264.3

[M-H]-

652.41197

279.1

[M+NH4]+

671.45307

265.6

[M+K]+

692.38241

266.0

[M+H-H2O]+

636.41651

254.7

[M+HCOO]-

698.41745

278.5

[M+CH3COO]-

712.43310

277.5

[M+Na-2H]-

674.39392

261.6

[M]+

653.41870

267.0

[M]-

653.41980

267.0

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

Schembl6343826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe