CID 102476814

Cichorioside g

Structural Information

Molecular Formula
C21H28O10
SMILES
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H28O10/c1-7-3-11(29-21-18(27)17(26)16(25)12(6-23)30-21)14-8(2)20(28)31-19(14)15-9(5-22)4-10(24)13(7)15/h4,8,11-12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,11-,12+,14+,15-,16+,17-,18+,19-,21+/m0/s1
InChIKey
NUAIXFCSBZGUAF-PNSMZNPGSA-N
Compound name
(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.16824 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17552 203.5
[M+Na]+ 463.15746 207.4
[M+NH4]+ 458.20206 205.5
[M+K]+ 479.13140 211.5
[M-H]- 439.16096 203.5
[M+Na-2H]- 461.14291 196.5
[M]+ 440.16769 203.4
[M]- 440.16879 203.4
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.