CID 9941060

Isopeonidin 3-glucoside

Structural Information

Molecular Formula
C22H23O11
SMILES
COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C22H22O11/c1-30-14-3-2-9(4-13(14)26)21-16(7-11-12(25)5-10(24)6-15(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1
InChIKey
CNTWHHYMFNSRNJ-OUUKCGNVSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

463.12402 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13130 209.2
[M+Na]+ 486.11324 214.3
[M-H]- 462.11674 213.5
[M+NH4]+ 481.15784 210.8
[M+K]+ 502.08718 209.0
[M+H-H2O]+ 446.12128 202.1
[M+HCOO]- 508.12222 215.7
[M+CH3COO]- 522.13787 218.8
[M+Na-2H]- 484.09869 211.1
[M]+ 463.12347 210.7
[M]- 463.12457 210.7
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.