PubChemLite - Chembl293393 (C33H39N2O4)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=CC3=C(C=C2)OCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5

InChI

InChI=1S/C33H38N2O4/c1-4-38-31-12-7-25(8-13-31)26-9-14-32-28(21-26)22-27(15-20-39-32)33(36)34-29-10-5-24(6-11-29)23-35(2,3)30-16-18-37-19-17-30/h5-14,21-22,30H,4,15-20,23H2,1-3H3/p+1

InChIKey

NAHVCCHBSDTCRC-UHFFFAOYSA-O

Compound name

[4-[[7-(4-ethoxyphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl-dimethyl-(oxan-4-yl)azanium

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]+	528.29823	236.9
[M+Na]+	550.28017	236.1
[M-H]-	526.28367	250.9
[M+NH4]+	545.32477	239.1
[M+K]+	566.25411	233.6
[M+H-H2O]+	510.28821	228.6
[M+HCOO]-	572.28915	249.7
[M+CH3COO]-	586.30480	245.8
[M+Na-2H]-	548.26562	239.6
[M]+	527.29040	232.1
[M]-	527.29150	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.29823

236.9

[M+Na]+

550.28017

236.1

[M-H]-

526.28367

250.9

[M+NH4]+

545.32477

239.1

[M+K]+

566.25411

233.6

[M+H-H2O]+

510.28821

228.6

[M+HCOO]-

572.28915

249.7

[M+CH3COO]-

586.30480

245.8

[M+Na-2H]-

548.26562

239.6

[M]+

527.29040

232.1

[M]-

527.29150

232.1

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

Chembl293393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe