PubChemLite - Chembl292548 (C32H37N2O3)

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+](C)(C)C5CCOCC5

InChI

InChI=1S/C32H36N2O3/c1-23-4-8-25(9-5-23)26-10-13-31-28(20-26)21-27(14-19-37-31)32(35)33-29-11-6-24(7-12-29)22-34(2,3)30-15-17-36-18-16-30/h4-13,20-21,30H,14-19,22H2,1-3H3/p+1

InChIKey

ULOHXEAVCVAIGW-UHFFFAOYSA-O

Compound name

dimethyl-[[4-[[7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]-(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]+	498.28771	229.8
[M+Na]+	520.26965	229.8
[M-H]-	496.27315	244.0
[M+NH4]+	515.31425	233.3
[M+K]+	536.24359	226.5
[M+H-H2O]+	480.27769	221.9
[M+HCOO]-	542.27863	242.9
[M+CH3COO]-	556.29428	241.2
[M+Na-2H]-	518.25510	232.7
[M]+	497.27988	223.5
[M]-	497.28098	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.28771

229.8

[M+Na]+

520.26965

229.8

[M-H]-

496.27315

244.0

[M+NH4]+

515.31425

233.3

[M+K]+

536.24359

226.5

[M+H-H2O]+

480.27769

221.9

[M+HCOO]-

542.27863

242.9

[M+CH3COO]-

556.29428

241.2

[M+Na-2H]-

518.25510

232.7

[M]+

497.27988

223.5

[M]-

497.28098

223.5

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

Chembl292548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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