CID 102476813

Cichorioside f

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@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)C)O
InChI
InChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1
InChIKey
VPJIBVRZDKWNNF-YHMCHQIZSA-N
Compound name
(3S,3aR,4S,9aS,9bR)-9-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-hydroxy-3,6-dimethyl-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

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17552 199.2
[M+Na]+ 463.15746 202.0
[M+NH4]+ 458.20206 202.4
[M+K]+ 479.13140 206.6
[M-H]- 439.16096 198.6
[M+Na-2H]- 461.14291 193.7
[M]+ 440.16769 198.9
[M]- 440.16879 198.9
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.