PubChemLite - Chembl61267 (C31H35N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+]5(CCCCC5)C

InChI

InChI=1S/C31H34N2O2/c1-23-6-10-25(11-7-23)26-12-15-30-28(20-26)21-27(16-19-35-30)31(34)32-29-13-8-24(9-14-29)22-33(2)17-4-3-5-18-33/h6-15,20-21H,3-5,16-19,22H2,1-2H3/p+1

InChIKey

YCLWOGPIRAHCJA-UHFFFAOYSA-O

Compound name

7-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2,3-dihydro-1-benzoxepine-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]+	468.27715	225.5
[M+Na]+	490.25909	227.0
[M-H]-	466.26259	236.9
[M+NH4]+	485.30369	231.6
[M+K]+	506.23303	220.0
[M+H-H2O]+	450.26713	216.0
[M+HCOO]-	512.26807	237.5
[M+CH3COO]-	526.28372	230.5
[M+Na-2H]-	488.24454	226.8
[M]+	467.26932	216.9
[M]-	467.27042	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.27715

225.5

[M+Na]+

490.25909

227.0

[M-H]-

466.26259

236.9

[M+NH4]+

485.30369

231.6

[M+K]+

506.23303

220.0

[M+H-H2O]+

450.26713

216.0

[M+HCOO]-

512.26807

237.5

[M+CH3COO]-

526.28372

230.5

[M+Na-2H]-

488.24454

226.8

[M]+

467.26932

216.9

[M]-

467.27042

216.9

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

Chembl61267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe