CID 90658500

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

Structural Information

Molecular Formula
C25H24O16
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)C[C@H](C(=O)O)O)O)O)O
InChI
InChI=1S/C25H24O16/c26-9-3-11(27)10-5-16(23(39-15(10)4-9)8-1-12(28)19(32)13(29)2-8)40-25-22(35)21(34)20(33)17(41-25)7-38-18(31)6-14(30)24(36)37/h1-5,14,17,20-22,25,27-30,32-35H,6-7H2,(H,36,37)/t14-,17-,20-,21+,22-,25-/m1/s1
InChIKey
XKANFBXISUTAIX-AWKPNKRMSA-N
Compound name
(2R)-2-hydroxy-4-oxo-4-[[(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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

580.10645 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.11373 225.7
[M+Na]+ 603.09567 227.8
[M+NH4]+ 598.14027 226.8
[M+K]+ 619.06961 231.5
[M-H]- 579.09917 220.4
[M+Na-2H]- 601.08112 246.0
[M]+ 580.10590 224.8
[M]- 580.10700 224.8
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.