CID 443655

Peonidin 3-o-beta-d-glucoside betaine

Structural Information

Molecular Formula
C22H22O11
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,25-29H,8H2,1H3/t17-,18-,19+,20-,22-/m1/s1
InChIKey
LLHVQDWTNVJRDD-OUUKCGNVSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1162 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12348 206.2
[M+Na]+ 485.10542 218.1
[M+NH4]+ 480.15002 208.6
[M+K]+ 501.07936 216.3
[M-H]- 461.10892 210.3
[M+Na-2H]- 483.09087 206.6
[M]+ 462.11565 208.7
[M]- 462.11675 208.7
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

No patent data available for this compound.