PubChemLite - Acrivastine (C22H24N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O

InChI

InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+

InChIKey

PWACSDKDOHSSQD-IUTFFREVSA-N

Compound name

(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid

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]+	349.19106	186.9
[M+Na]+	371.17300	190.7
[M-H]-	347.17650	191.6
[M+NH4]+	366.21760	197.5
[M+K]+	387.14694	184.1
[M+H-H2O]+	331.18104	176.7
[M+HCOO]-	393.18198	202.6
[M+CH3COO]-	407.19763	209.5
[M+Na-2H]-	369.15845	184.1
[M]+	348.18323	183.2
[M]-	348.18433	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.19106

186.9

[M+Na]+

371.17300

190.7

[M-H]-

347.17650

191.6

[M+NH4]+

366.21760

197.5

[M+K]+

387.14694

184.1

[M+H-H2O]+

331.18104

176.7

[M+HCOO]-

393.18198

202.6

[M+CH3COO]-

407.19763

209.5

[M+Na-2H]-

369.15845

184.1

[M]+

348.18323

183.2

[M]-

348.18433

183.2

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

Acrivastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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