CID 159287

Malvidin

Structural Information

Molecular Formula
C17H15O7
SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O
InChI
InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1
InChIKey
KZMACGJDUUWFCH-UHFFFAOYSA-O
Compound name
2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

339
References

10181
Patents

331.0818 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08908 175.4
[M+Na]+ 354.07102 185.1
[M-H]- 330.07452 180.5
[M+NH4]+ 349.11562 186.5
[M+K]+ 370.04496 177.3
[M+H-H2O]+ 314.07906 170.4
[M+HCOO]- 376.08000 192.1
[M+CH3COO]- 390.09565 196.4
[M+Na-2H]- 352.05647 181.7
[M]+ 331.08125 179.3
[M]- 331.08235 179.3
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