CID 182463

Cyanidin 3,7-di-o-beta-d-glucoside betaine

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-30,32-38H,7-8H2/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
InChIKey
VMQTXGMFZBVVQQ-ZOTFFYTFSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

610.1534 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 234.0
[M+Na]+ 633.14262 234.7
[M+NH4]+ 628.18722 234.0
[M+K]+ 649.11656 240.5
[M-H]- 609.14612 227.6
[M+Na-2H]- 631.12807 253.2
[M]+ 610.15285 232.1
[M]- 610.15395 232.1
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.