CID 9950431

Olopatadine n-oxide

Structural Information

Molecular Formula
C21H23NO4
SMILES
C[N+](C)(CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O)[O-]
InChI
InChI=1S/C21H23NO4/c1-22(2,25)11-5-8-18-17-7-4-3-6-16(17)14-26-20-10-9-15(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
TXKZPVWYFNGMCP-LSCVHKIXSA-N
Compound name
(3Z)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]-N,N-dimethylpropan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

353.16272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.17000 182.5
[M+Na]+ 376.15194 186.5
[M-H]- 352.15544 187.9
[M+NH4]+ 371.19654 194.4
[M+K]+ 392.12588 183.1
[M+H-H2O]+ 336.15998 181.6
[M+HCOO]- 398.16092 198.3
[M+CH3COO]- 412.17657 208.3
[M+Na-2H]- 374.13739 189.8
[M]+ 353.16217 179.7
[M]- 353.16327 179.7
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

patents stripe