CID 89579

Orellanine

Structural Information

Molecular Formula
C10H8N2O6
SMILES
C1=CN(C(=C(C1=O)O)C2=C(C(=O)C=CN2O)O)O
InChI
InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,15-18H
InChIKey
JGRNMEQUBVRSQR-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxy-4-oxopyridin-2-yl)-1,3-dihydroxypyridin-4-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

58
References

145
Patents

252.03824 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.04552 150.0
[M+Na]+ 275.02746 161.8
[M-H]- 251.03096 150.9
[M+NH4]+ 270.07206 162.2
[M+K]+ 291.00140 157.6
[M+H-H2O]+ 235.03550 142.7
[M+HCOO]- 297.03644 168.3
[M+CH3COO]- 311.05209 185.2
[M+Na-2H]- 273.01291 153.9
[M]+ 252.03769 150.9
[M]- 252.03879 150.9
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