CID 25201902

Delphinidin 3-o-beta-d-glucoside-5-o-beta-d-glucoside betaine

Structural Information

Molecular Formula
C27H30O17
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O[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)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/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
ZQMDJECDLYTUCE-LCENJUANSA-N
Compound name
3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2-(3,4,5-trihydroxyphenyl)chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

176
Patents

626.1483 Da
Monoisotopic Mass

-3.3
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

patents stripe