CID 6325802

Petunidin 3-arabinoside

Structural Information

Molecular Formula
C21H21O11
SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c1-29-15-3-8(2-12(24)17(15)26)20-16(32-21-19(28)18(27)13(25)7-30-21)6-10-11(23)4-9(22)5-14(10)31-20/h2-6,13,18-19,21,25,27-28H,7H2,1H3,(H3-,22,23,24,26)/p+1/t13-,18-,19+,21-/m0/s1
InChIKey
XYWFSSFJPFAYCA-KZCJGOGDSA-O
Compound name
(2S,3R,4S,5S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

449.1084 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.115676 204.8
[M+Na]+ 472.097618 210.4
[M-H]- 448.101124 209.3
[M+NH4]+ 467.142223 207.0
[M+K]+ 488.071558 205.2
[M+H-H2O]+ 432.105660 197.9
[M+HCOO]- 494.106601 211.7
[M+CH3COO]- 508.122251 216.0
[M+Na-2H]- 470.083066 207.2
[M]+ 449.10785142 206.0
[M]- 449.10894858 206.0
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.