CID 15719498

Cyanidin-3-o-beta-glucopyranoside

Structural Information

Molecular Formula
C21H22O11
SMILES
C1=CC(=C(C=C1C2C(=CC3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H22O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-29H,7H2/t16-,17+,18-,19-,20?,21-/m1/s1
InChIKey
VUUHCPBKEAYFDZ-FFKRPEIQSA-N
Compound name
(2S,3R,4R,5R,6R)-2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

605
References

0
Patents

450.1162 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.123476 202.8
[M+Na]+ 473.105418 207.7
[M-H]- 449.108924 205.4
[M+NH4]+ 468.150023 204.6
[M+K]+ 489.079358 207.7
[M+H-H2O]+ 433.113460 193.9
[M+HCOO]- 495.114401 207.2
[M+CH3COO]- 509.130051 222.9
[M+Na-2H]- 471.090866 201.2
[M]+ 450.11565142 202.5
[M]- 450.11674858 202.5
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

No patent data available for this compound.