CID 25200737

Delphinidin 3-o-(6''-o-malonyl)-beta-glucoside

Structural Information

Molecular Formula
C24H22O15
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O
InChI
InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,26-28,32-35H,6-7H2,(H,29,30)/t16-,20-,21+,22-,24-/m1/s1
InChIKey
URVJYTCBPQJMHX-XQKZCQIMSA-N
Compound name
3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-7-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

550.0959 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.10318 221.3
[M+Na]+ 573.08512 223.0
[M+NH4]+ 568.12972 222.0
[M+K]+ 589.05906 226.9
[M-H]- 549.08862 215.5
[M+Na-2H]- 571.07057 240.6
[M]+ 550.09535 219.9
[M]- 550.09645 219.9
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.