PubChemLite - Chembl63757 (C33H39N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)N3CCN(CC3)CC4=CC=C(C=C4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C33H39N3O3/c1-24-4-3-5-25(2)32(24)33(37)36-14-12-29(13-15-36)35-18-16-34(17-19-35)22-27-8-6-26(7-9-27)20-28-10-11-30-31(21-28)39-23-38-30/h3-11,21,29H,12-20,22-23H2,1-2H3

InChIKey

HTWLSEXOVXEWKJ-UHFFFAOYSA-N

Compound name

[4-[4-[[4-(1,3-benzodioxol-5-ylmethyl)phenyl]methyl]piperazin-1-yl]piperidin-1-yl]-(2,6-dimethylphenyl)methanone

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]+	526.30641	234.6
[M+Na]+	548.28835	235.7
[M-H]-	524.29185	245.5
[M+NH4]+	543.33295	234.3
[M+K]+	564.26229	230.3
[M+H-H2O]+	508.29639	219.7
[M+HCOO]-	570.29733	239.7
[M+CH3COO]-	584.31298	238.1
[M+Na-2H]-	546.27380	226.5
[M]+	525.29858	228.6
[M]-	525.29968	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.30641

234.6

[M+Na]+

548.28835

235.7

[M-H]-

524.29185

245.5

[M+NH4]+

543.33295

234.3

[M+K]+

564.26229

230.3

[M+H-H2O]+

508.29639

219.7

[M+HCOO]-

570.29733

239.7

[M+CH3COO]-

584.31298

238.1

[M+Na-2H]-

546.27380

226.5

[M]+

525.29858

228.6

[M]-

525.29968

228.6

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

Chembl63757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe