Olopatadine (C21H23NO3)

Structural Information

Molecular Formula

SMILES

CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O

InChI

InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-

InChIKey

JBIMVDZLSHOPLA-LSCVHKIXSA-N

Compound name

2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic 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]+	338.175076	178.6
[M+Na]+	360.157018	183.3
[M-H]-	336.160524	185.3
[M+NH4]+	355.201623	192.0
[M+K]+	376.130958	184.8
[M+H-H2O]+	320.165060	172.7
[M+HCOO]-	382.166001	196.0
[M+CH3COO]-	396.181651	216.7
[M+Na-2H]-	358.142466	182.3
[M]+	337.16725142	178.3
[M]-	337.16834858	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.175076

178.6

[M+Na]+

360.157018

183.3

[M-H]-

336.160524

185.3

[M+NH4]+

355.201623

192.0

[M+K]+

376.130958

184.8

[M+H-H2O]+

320.165060

172.7

[M+HCOO]-

382.166001

196.0

[M+CH3COO]-

396.181651

216.7

[M+Na-2H]-

358.142466

182.3

[M]+

337.16725142

178.3

[M]-

337.16834858

178.3

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

Olopatadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe