CID 90657962

Delphinidin 3,7-di o-beta-d-glucoside

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,31-39H,6-7H2/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey
LHXUDLPEVTXRNF-LCENJUANSA-N
Compound name
3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-(3,4,5-trihydroxyphenyl)chromen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

626.1483 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.15558 234.7
[M+Na]+ 649.13752 235.5
[M+NH4]+ 644.18212 234.9
[M+K]+ 665.11146 241.5
[M-H]- 625.14102 228.5
[M+Na-2H]- 647.12297 254.5
[M]+ 626.14775 233.0
[M]- 626.14885 233.0
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.