CID 25200961

Delphinidin 3,3',5-tri-o-beta-d-glucoside

Structural Information

Molecular Formula
C33H40O22
SMILES
C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=O)C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,38-48H,6-8H2/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
InChIKey
OQYCKIARDXLXJG-KCRRSQHJSA-N
Compound name
2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

788.2011 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.20838 261.9
[M+Na]+ 811.19032 264.9
[M-H]- 787.19382 258.3
[M+NH4]+ 806.23492 263.4
[M+K]+ 827.16426 262.9
[M+H-H2O]+ 771.19836 259.6
[M+HCOO]- 833.19930 264.7
[M+CH3COO]- 847.21495 268.0
[M+Na-2H]- 809.17577 287.9
[M]+ 788.20055 269.3
[M]- 788.20165 269.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.