Rupatadine (C26H26ClN3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2

InChI

InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3

InChIKey

WUZYKBABMWJHDL-UHFFFAOYSA-N

Compound name

13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

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]+	416.18880	206.4
[M+Na]+	438.17074	213.7
[M-H]-	414.17424	212.8
[M+NH4]+	433.21534	214.7
[M+K]+	454.14468	207.6
[M+H-H2O]+	398.17878	193.6
[M+HCOO]-	460.17972	213.2
[M+CH3COO]-	474.19537	212.9
[M+Na-2H]-	436.15619	207.2
[M]+	415.18097	200.4
[M]-	415.18207	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.18880

206.4

[M+Na]+

438.17074

213.7

[M-H]-

414.17424

212.8

[M+NH4]+

433.21534

214.7

[M+K]+

454.14468

207.6

[M+H-H2O]+

398.17878

193.6

[M+HCOO]-

460.17972

213.2

[M+CH3COO]-

474.19537

212.9

[M+Na-2H]-

436.15619

207.2

[M]+

415.18097

200.4

[M]-

415.18207

200.4

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

Rupatadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe