CID 74977121

Malvidin 3-(6-malonylglucoside) 5-glucoside

Structural Information

Molecular Formula
C32H37O20
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1
InChIKey
JVWKTROBNQKVEQ-UHFFFAOYSA-O
Compound name
3-oxo-3-[[3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

741.1878 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.19508 250.8
[M+Na]+ 764.17702 252.5
[M+NH4]+ 759.22162 252.0
[M+K]+ 780.15096 258.0
[M-H]- 740.18052 246.0
[M+Na-2H]- 762.16247 273.3
[M]+ 741.18725 250.3
[M]- 741.18835 250.3
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.