CID 73387

Petunidin(1-)

Structural Information

Molecular Formula
C16H12O7
SMILES
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=O)C=C3O2)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/h2-6,18-21H,1H3
InChIKey
YHQMJXJXGJDRSH-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxy-5-methoxyphenyl)-3,5-dihydroxychromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0583 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06558 168.4
[M+Na]+ 339.04752 183.4
[M+NH4]+ 334.09212 174.2
[M+K]+ 355.02146 179.1
[M-H]- 315.05102 171.8
[M+Na-2H]- 337.03297 173.2
[M]+ 316.05775 171.4
[M]- 316.05885 171.4
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

No patent data available for this compound.