PubChemLite - Chembl59511 (C33H39N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(CC4=CC(=CC=C4)C#N)C5=CC=CC=C5

InChI

InChI=1S/C33H39N5O2/c1-25-12-19-38(40)26(2)31(25)32(39)35-20-15-33(3,16-21-35)36-17-13-30(14-18-36)37(29-10-5-4-6-11-29)24-28-9-7-8-27(22-28)23-34/h4-12,19,22,30H,13-18,20-21,24H2,1-3H3

InChIKey

UALHUWYCEAVLAG-UHFFFAOYSA-N

Compound name

3-[(N-[1-[1-(2,4-dimethyl-1-oxidopyridin-1-ium-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]anilino)methyl]benzonitrile

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]+	538.31764	237.5
[M+Na]+	560.29958	239.6
[M-H]-	536.30308	242.4
[M+NH4]+	555.34418	236.7
[M+K]+	576.27352	224.6
[M+H-H2O]+	520.30762	219.2
[M+HCOO]-	582.30856	242.5
[M+CH3COO]-	596.32421	250.6
[M+Na-2H]-	558.28503	233.5
[M]+	537.30981	222.8
[M]-	537.31091	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.31764

237.5

[M+Na]+

560.29958

239.6

[M-H]-

536.30308

242.4

[M+NH4]+

555.34418

236.7

[M+K]+

576.27352

224.6

[M+H-H2O]+

520.30762

219.2

[M+HCOO]-

582.30856

242.5

[M+CH3COO]-

596.32421

250.6

[M+Na-2H]-

558.28503

233.5

[M]+

537.30981

222.8

[M]-

537.31091

222.8

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

Chembl59511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe