CID 94410

Malvidin 3-o-beta-d-glucoside betaine

Structural Information

Molecular Formula
C23H24O12
SMILES
COC1=CC(=CC(=C1O)OC)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
InChI
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,26-30H,8H2,1-2H3/t17-,19+,20+,21-,23-/m1/s1
InChIKey
WRBQKJFKAQVFPN-XSEKTIEYSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5R,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

2
Patents

492.12677 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.13405 213.4
[M+Na]+ 515.11599 224.9
[M+NH4]+ 510.16059 215.1
[M+K]+ 531.08993 223.6
[M-H]- 491.11949 217.0
[M+Na-2H]- 513.10144 213.0
[M]+ 492.12622 215.7
[M]- 492.12732 215.7
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.