PubChemLite - Chembl64163 (C32H37N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H36N2O2/c1-24-6-10-26(11-7-24)27-12-15-31-29(22-27)23-28(17-21-36-31)32(35)33-30-13-8-25(9-14-30)16-20-34(2)18-4-3-5-19-34/h6-15,22-23H,3-5,16-21H2,1-2H3/p+1

InChIKey

INJKKEOCLGEHDY-UHFFFAOYSA-O

Compound name

7-(4-methylphenyl)-N-[4-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]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]+	482.29278	229.7
[M+Na]+	504.27472	230.8
[M-H]-	480.27822	240.9
[M+NH4]+	499.31932	235.2
[M+K]+	520.24866	223.5
[M+H-H2O]+	464.28276	220.0
[M+HCOO]-	526.28370	241.3
[M+CH3COO]-	540.29935	233.5
[M+Na-2H]-	502.26017	230.5
[M]+	481.28495	221.3
[M]-	481.28605	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.29278

229.7

[M+Na]+

504.27472

230.8

[M-H]-

480.27822

240.9

[M+NH4]+

499.31932

235.2

[M+K]+

520.24866

223.5

[M+H-H2O]+

464.28276

220.0

[M+HCOO]-

526.28370

241.3

[M+CH3COO]-

540.29935

233.5

[M+Na-2H]-

502.26017

230.5

[M]+

481.28495

221.3

[M]-

481.28605

221.3

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

Chembl64163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe