CID 23724707

Delphinidin 3,5,3'-triglucoside

Structural Information

Molecular Formula
C33H41O22
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(=CC4=[O+]3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
InChIKey
YDAVXGXZAIUFTB-KCRRSQHJSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[2,3-dihydroxy-5-[7-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromenylium-2-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

789.2089 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.216176 258.5
[M+Na]+ 812.198118 263.7
[M-H]- 788.201624 254.6
[M+NH4]+ 807.242723 261.4
[M+K]+ 828.172058 261.6
[M+H-H2O]+ 772.206160 257.8
[M+HCOO]- 834.207101 262.7
[M+CH3COO]- 848.222751 266.1
[M+Na-2H]- 810.183566 287.2
[M]+ 789.20835142 277.6
[M]- 789.20944858 277.6
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

patents stripe