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 227.7
[M+Na]+ 603.09567 230.7
[M-H]- 579.09917 225.7
[M+NH4]+ 598.14027 229.3
[M+K]+ 619.06961 225.2
[M+H-H2O]+ 563.10371 217.0
[M+HCOO]- 625.10465 231.4
[M+CH3COO]- 639.12030 235.6
[M+Na-2H]- 601.08112 250.1
[M]+ 580.10590 240.5
[M]- 580.10700 240.5
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.