CID 50909830

Cyanidin 3-o-(2-o-beta-d-glucuronosyl)-beta-d-glucoside

Structural Information

Molecular Formula
C27H29O17
SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p+1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1
InChIKey
QLKOQFLYESIQLL-ZJNQYPEASA-O
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.1405 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.14778 235.5
[M+Na]+ 648.12972 240.6
[M-H]- 624.13322 231.4
[M+NH4]+ 643.17432 238.2
[M+K]+ 664.10366 237.1
[M+H-H2O]+ 608.13776 229.7
[M+HCOO]- 670.13870 240.1
[M+CH3COO]- 684.15435 244.1
[M+Na-2H]- 646.11517 261.3
[M]+ 625.13995 257.3
[M]- 625.14105 257.3
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.