PubChemLite - Schembl6343762 (C37H47N3O4)

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)C

InChI

InChI=1S/C37H47N3O4/c1-4-5-20-42-23-24-44-35-13-8-29(9-14-35)30-10-15-36-32(25-30)26-31(16-19-39(36)2)37(41)38-33-11-6-28(7-12-33)27-40(3)34-17-21-43-22-18-34/h6-15,25-26,34H,4-5,16-24,27H2,1-3H3,(H,38,41)

InChIKey

SVVQOBQSCUBFQY-UHFFFAOYSA-N

Compound name

7-[4-(2-butoxyethoxy)phenyl]-1-methyl-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]+	598.36388	253.6
[M+Na]+	620.34582	251.5
[M-H]-	596.34932	265.1
[M+NH4]+	615.39042	253.1
[M+K]+	636.31976	253.1
[M+H-H2O]+	580.35386	240.2
[M+HCOO]-	642.35480	265.9
[M+CH3COO]-	656.37045	266.4
[M+Na-2H]-	618.33127	249.5
[M]+	597.35605	251.5
[M]-	597.35715	251.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.36388

253.6

[M+Na]+

620.34582

251.5

[M-H]-

596.34932

265.1

[M+NH4]+

615.39042

253.1

[M+K]+

636.31976

253.1

[M+H-H2O]+

580.35386

240.2

[M+HCOO]-

642.35480

265.9

[M+CH3COO]-

656.37045

266.4

[M+Na-2H]-

618.33127

249.5

[M]+

597.35605

251.5

[M]-

597.35715

251.5

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

Schembl6343762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe