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

19
Patents

353.16272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.169996 182.5
[M+Na]+ 376.151938 186.5
[M-H]- 352.155444 187.9
[M+NH4]+ 371.196543 194.4
[M+K]+ 392.125878 183.1
[M+H-H2O]+ 336.159980 181.6
[M+HCOO]- 398.160921 198.3
[M+CH3COO]- 412.176571 208.3
[M+Na-2H]- 374.137386 189.8
[M]+ 353.16217142 179.7
[M]- 353.16326858 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