CID 5281071

Olopatadine

Structural Information

Molecular Formula
C21H23NO3
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

compound 2d structure
8
Annotation Hits

347
References

15659
Patents

337.1678 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 178.6
[M+Na]+ 360.15702 183.3
[M-H]- 336.16052 185.3
[M+NH4]+ 355.20162 192.0
[M+K]+ 376.13096 184.8
[M+H-H2O]+ 320.16506 172.7
[M+HCOO]- 382.16600 196.0
[M+CH3COO]- 396.18165 216.7
[M+Na-2H]- 358.14247 182.3
[M]+ 337.16725 178.3
[M]- 337.16835 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.