PubChemLite - Schembl10073189 (C31H38N4O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C4CCN(CC4)C(=O)C5=C(C=CN=C5C)C

InChI

InChI=1S/C31H38N4O/c1-23-14-17-32-25(3)29(23)31(36)33-18-15-28(16-19-33)34-20-21-35(24(2)22-34)30(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,17,24,28,30H,15-16,18-22H2,1-3H3/t24-/m0/s1

InChIKey

BZYALTMJECBPBO-DEOSSOPVSA-N

Compound name

[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,4-dimethylpyridin-3-yl)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]+	483.31185	225.5
[M+Na]+	505.29379	225.9
[M-H]-	481.29729	232.7
[M+NH4]+	500.33839	225.2
[M+K]+	521.26773	217.5
[M+H-H2O]+	465.30183	209.0
[M+HCOO]-	527.30277	231.3
[M+CH3COO]-	541.31842	228.4
[M+Na-2H]-	503.27924	219.6
[M]+	482.30402	216.3
[M]-	482.30512	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31185

225.5

[M+Na]+

505.29379

225.9

[M-H]-

481.29729

232.7

[M+NH4]+

500.33839

225.2

[M+K]+

521.26773

217.5

[M+H-H2O]+

465.30183

209.0

[M+HCOO]-

527.30277

231.3

[M+CH3COO]-

541.31842

228.4

[M+Na-2H]-

503.27924

219.6

[M]+

482.30402

216.3

[M]-

482.30512

216.3

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

Schembl10073189

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe