CID 12137510

Peonidin-3-o-arabinoside chloride

Structural Information

Molecular Formula
C21H21O10
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O
InChI
InChI=1S/C21H20O10/c1-28-16-4-9(2-3-12(16)23)20-17(31-21-19(27)18(26)14(25)8-29-21)7-11-13(24)5-10(22)6-15(11)30-20/h2-7,14,18-19,21,25-27H,8H2,1H3,(H2-,22,23,24)/p+1/t14-,18-,19+,21-/m0/s1
InChIKey
KRUPPTWQKIEURV-CWWINAKGSA-O
Compound name
(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

433.11346 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.120736 201.7
[M+Na]+ 456.102678 207.4
[M-H]- 432.106184 207.2
[M+NH4]+ 451.147283 205.1
[M+K]+ 472.076618 201.7
[M+H-H2O]+ 416.110720 194.8
[M+HCOO]- 478.111661 210.0
[M+CH3COO]- 492.127311 213.4
[M+Na-2H]- 454.088126 204.7
[M]+ 433.11291142 202.6
[M]- 433.11400858 202.6
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.