CID 441774

Petunidin

Structural Information

Molecular Formula
C16H13O7
SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
InChI
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
InChIKey
AFOLOMGWVXKIQL-UHFFFAOYSA-O
Compound name
2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

179
References

6851
Patents

317.06613 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07341 168.0
[M+Na]+ 340.05535 184.4
[M+NH4]+ 335.09995 174.9
[M+K]+ 356.02929 181.1
[M-H]- 316.05885 172.9
[M+Na-2H]- 338.04080 173.4
[M]+ 317.06558 172.1
[M]- 317.06668 172.1
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