CID 102440990

4'-o-methyldelphinidin 3-o-beta-d-glucoside

Structural Information

Molecular Formula
C22H23O12
SMILES
COC1=C(C=C(C=C1O)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/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-19,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,17-,18+,19-,22-/m1/s1
InChIKey
JMQNGULBWFJHCJ-NFSXTHTRSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.11896 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12624 209.4
[M+Na]+ 502.10818 221.9
[M+NH4]+ 497.15278 212.0
[M+K]+ 518.08212 222.1
[M-H]- 478.11168 214.0
[M+Na-2H]- 500.09363 209.1
[M]+ 479.11841 212.4
[M]- 479.11951 212.4
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.