PubChemLite - Schembl6341012 (C43H57N3O4)

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)CC6CCCCC6

InChI

InChI=1S/C43H57N3O4/c1-3-4-24-48-27-28-50-41-17-12-35(13-18-41)36-14-19-42-38(29-36)30-37(20-23-46(42)32-33-8-6-5-7-9-33)43(47)44-39-15-10-34(11-16-39)31-45(2)40-21-25-49-26-22-40/h10-19,29-30,33,40H,3-9,20-28,31-32H2,1-2H3,(H,44,47)

InChIKey

GXOPMNVOGYWTOF-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-(cyclohexylmethyl)-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]+	680.44222	271.1
[M+Na]+	702.42416	264.8
[M-H]-	678.42766	282.9
[M+NH4]+	697.46876	266.3
[M+K]+	718.39810	265.4
[M+H-H2O]+	662.43220	256.1
[M+HCOO]-	724.43314	278.2
[M+CH3COO]-	738.44879	270.4
[M+Na-2H]-	700.40961	263.6
[M]+	679.43439	263.9
[M]-	679.43549	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.44222

271.1

[M+Na]+

702.42416

264.8

[M-H]-

678.42766

282.9

[M+NH4]+

697.46876

266.3

[M+K]+

718.39810

265.4

[M+H-H2O]+

662.43220

256.1

[M+HCOO]-

724.43314

278.2

[M+CH3COO]-

738.44879

270.4

[M+Na-2H]-

700.40961

263.6

[M]+

679.43439

263.9

[M]-

679.43549

263.9

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

Schembl6341012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe