CID 441773

Peonidin

Structural Information

Molecular Formula
C16H13O6
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1
InChIKey
XFDQJKDGGOEYPI-UHFFFAOYSA-O
Compound name
2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

240
References

6865
Patents

301.07123 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.07851 164.2
[M+Na]+ 324.06045 181.4
[M+NH4]+ 319.10505 172.1
[M+K]+ 340.03439 177.0
[M-H]- 300.06395 170.0
[M+Na-2H]- 322.04590 171.0
[M]+ 301.07068 168.7
[M]- 301.07178 168.7
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