CID 90658829

Cyanidin 3-o-(6""-o-malyl-beta-d-glucoside)

Structural Information

Molecular Formula
C25H24O15
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C[C@H](C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(34)21(33)20(32)18(40-25)8-37-19(31)7-15(30)24(35)36/h1-6,15,18,20-22,25,27-30,32-34H,7-8H2,(H,35,36)/t15-,18-,20-,21+,22-,25-/m1/s1
InChIKey
ZNUFRBGUKJIPMX-FOQZLENISA-N
Compound name
(2R)-4-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

564.1115 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.11878 226.5
[M+Na]+ 587.10072 229.7
[M-H]- 563.10422 224.5
[M+NH4]+ 582.14532 228.2
[M+K]+ 603.07466 223.9
[M+H-H2O]+ 547.10876 215.3
[M+HCOO]- 609.10970 230.3
[M+CH3COO]- 623.12535 246.6
[M+Na-2H]- 585.08617 248.6
[M]+ 564.11095 239.9
[M]- 564.11205 239.9
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.