PubChemLite - Chembl58109 (C30H36N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H36N4O2/c1-23-13-22-33(36)24(2)29(23)30(35)32-20-14-25(15-21-32)31-18-16-28(17-19-31)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,22,25,28H,14-21H2,1-2H3

InChIKey

FBZSHCHGNUZBDT-UHFFFAOYSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-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]+	485.29108	222.8
[M+Na]+	507.27302	221.0
[M-H]-	483.27652	231.2
[M+NH4]+	502.31762	222.7
[M+K]+	523.24696	209.5
[M+H-H2O]+	467.28106	211.0
[M+HCOO]-	529.28200	231.7
[M+CH3COO]-	543.29765	235.2
[M+Na-2H]-	505.25847	220.6
[M]+	484.28325	211.3
[M]-	484.28435	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.29108

222.8

[M+Na]+

507.27302

221.0

[M-H]-

483.27652

231.2

[M+NH4]+

502.31762

222.7

[M+K]+

523.24696

209.5

[M+H-H2O]+

467.28106

211.0

[M+HCOO]-

529.28200

231.7

[M+CH3COO]-

543.29765

235.2

[M+Na-2H]-

505.25847

220.6

[M]+

484.28325

211.3

[M]-

484.28435

211.3

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

Chembl58109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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