CID 131751173

Cyanidin 3-glucogalactoside

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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-8-18-20(34)22(36)24(38)27(43-18)41-16-6-11-13(31)4-10(29)5-15(11)40-25(16)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-28,33-38H,7-8H2,(H3-,29,30,31,32)/p+1/t17-,18-,19-,20+,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey
SOSQBIZNYUDNPG-HGHVJJQGSA-O
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
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

patents stripe