CID 135565903

Opicapone

Structural Information

Molecular Formula
C15H10Cl2N4O6
SMILES
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
InChIKey
ASOADIZOVZTJSR-UHFFFAOYSA-N
Compound name
5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

95
References

1605
Patents

411.99774 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.00502 194.0
[M+Na]+ 434.98696 202.5
[M-H]- 410.99046 197.5
[M+NH4]+ 430.03156 198.9
[M+K]+ 450.96090 189.1
[M+H-H2O]+ 394.99500 194.6
[M+HCOO]- 456.99594 201.7
[M+CH3COO]- 471.01159 203.9
[M+Na-2H]- 432.97241 197.5
[M]+ 411.99719 195.8
[M]- 411.99829 195.8
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