PubChemLite - Rupatadine impurity b (C26H24ClN3O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1)C(=O)N2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2

InChI

InChI=1S/C26H24ClN3O/c1-17-13-21(16-28-15-17)26(31)30-11-8-18(9-12-30)24-23-7-6-22(27)14-20(23)5-4-19-3-2-10-29-25(19)24/h2-3,6-7,10,13-16H,4-5,8-9,11-12H2,1H3

InChIKey

WNAGDOYJHMJPBN-UHFFFAOYSA-N

Compound name

[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(5-methylpyridin-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]+	430.16808	207.8
[M+Na]+	452.15002	222.9
[M+NH4]+	447.19462	215.3
[M+K]+	468.12396	213.5
[M-H]-	428.15352	213.6
[M+Na-2H]-	450.13547	214.8
[M]+	429.16025	212.1
[M]-	429.16135	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.16808

207.8

[M+Na]+

452.15002

222.9

[M+NH4]+

447.19462

215.3

[M+K]+

468.12396

213.5

[M-H]-

428.15352

213.6

[M+Na-2H]-

450.13547

214.8

[M]+

429.16025

212.1

[M]-

429.16135

212.1

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

Rupatadine impurity b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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