PubChemLite - Chembl304931 (C33H40N4O2)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C(=O)C2=CC=CC=C2C(=O)N(C)C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C33H40N4O2/c1-33(20-24-35(25-21-33)32(39)30-17-11-10-16-29(30)31(38)34(2)3)36-22-18-28(19-23-36)37(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-17,28H,18-25H2,1-3H3

InChIKey

KLFXUVZSZBYWAP-UHFFFAOYSA-N

Compound name

N,N-dimethyl-2-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidine-1-carbonyl]benzamide

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]+	525.32238	229.6
[M+Na]+	547.30432	227.0
[M-H]-	523.30782	241.2
[M+NH4]+	542.34892	232.2
[M+K]+	563.27826	222.9
[M+H-H2O]+	507.31236	213.7
[M+HCOO]-	569.31330	241.0
[M+CH3COO]-	583.32895	233.0
[M+Na-2H]-	545.28977	225.8
[M]+	524.31455	221.6
[M]-	524.31565	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.32238

229.6

[M+Na]+

547.30432

227.0

[M-H]-

523.30782

241.2

[M+NH4]+

542.34892

232.2

[M+K]+

563.27826

222.9

[M+H-H2O]+

507.31236

213.7

[M+HCOO]-

569.31330

241.0

[M+CH3COO]-

583.32895

233.0

[M+Na-2H]-

545.28977

225.8

[M]+

524.31455

221.6

[M]-

524.31565

221.6

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

Chembl304931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe