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

16442
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

literature stripe

Patent stripe

patents stripe