CID 157010023

Malvidin 3-alpha-l-galactoside

Structural Information

Molecular Formula
C25H27O10
SMILES
CC1=C(C=C(C=C1OC)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)C=C
InChI
InChI=1S/C25H26O10/c1-4-12-5-13(6-17(32-3)11(12)2)24-19(9-15-16(28)7-14(27)8-18(15)33-24)34-25-23(31)22(30)21(29)20(10-26)35-25/h4-9,20-23,25-26,29-31H,1,10H2,2-3H3,(H-,27,28)/p+1/t20-,21+,22+,23-,25-/m0/s1
InChIKey
ALKNIMHUPXLKRN-GCSUUFGQSA-O
Compound name
(2R,3S,4R,5S,6S)-2-[2-(3-ethenyl-5-methoxy-4-methylphenyl)-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

487.16043 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.16771 220.6
[M+Na]+ 510.14965 226.3
[M-H]- 486.15315 226.0
[M+NH4]+ 505.19425 222.1
[M+K]+ 526.12359 219.7
[M+H-H2O]+ 470.15769 213.2
[M+HCOO]- 532.15863 227.4
[M+CH3COO]- 546.17428 227.4
[M+Na-2H]- 508.13510 220.2
[M]+ 487.15988 222.8
[M]- 487.16098 222.8
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.