CID 101710212

Cyanidin 3-o-beta-(3''-o-beta-d-glucosyl-glucoside)

Structural Information

Molecular Formula
C27H31O16
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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-7-17-19(34)21(36)22(37)26(41-17)43-25-20(35)18(8-29)42-27(23(25)38)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22-,23-,25+,26+,27-/m1/s1
InChIKey
YXBNLEZVGITYGW-SQLAXTICSA-O
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

611.1612 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.16848 228.8
[M+Na]+ 634.15042 229.8
[M+NH4]+ 629.19502 229.1
[M+K]+ 650.12436 235.9
[M-H]- 610.15392 222.7
[M+Na-2H]- 632.13587 248.1
[M]+ 611.16065 227.1
[M]- 611.16175 227.1
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.