PubChemLite - Schembl5209524 (C32H37N3O2)

Structural Information

Molecular Formula

SMILES

CC1=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/C32H37N3O2/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-17-34(31)2)32(36)33-29-11-6-24(7-12-29)22-35(3)30-15-18-37-19-16-30/h4-13,20-21,30H,14-19,22H2,1-3H3,(H,33,36)

InChIKey

ZQWPSFPYMKZXGS-UHFFFAOYSA-N

Compound name

1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-methylphenyl)-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]+	496.29585	228.6
[M+Na]+	518.27779	229.5
[M-H]-	494.28129	241.2
[M+NH4]+	513.32239	232.5
[M+K]+	534.25173	229.9
[M+H-H2O]+	478.28583	216.7
[M+HCOO]-	540.28677	242.5
[M+CH3COO]-	554.30242	233.8
[M+Na-2H]-	516.26324	226.6
[M]+	495.28802	222.8
[M]-	495.28912	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.29585

228.6

[M+Na]+

518.27779

229.5

[M-H]-

494.28129

241.2

[M+NH4]+

513.32239

232.5

[M+K]+

534.25173

229.9

[M+H-H2O]+

478.28583

216.7

[M+HCOO]-

540.28677

242.5

[M+CH3COO]-

554.30242

233.8

[M+Na-2H]-

516.26324

226.6

[M]+

495.28802

222.8

[M]-

495.28912

222.8

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

Schembl5209524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe