CID 157009827

Cichorioside i

Structural Information

Molecular Formula
C21H28O10
SMILES
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C)OC1=O
InChI
InChI=1S/C21H28O10/c1-7-3-11-14(8(2)20(28)30-11)17(25)15-9(4-10(23)13(7)15)6-29-21-19(27)18(26)16(24)12(5-22)31-21/h4,8,11-12,14-19,21-22,24-27H,3,5-6H2,1-2H3/t8-,11-,12?,14+,15-,16?,17-,18?,19?,21?/m0/s1
InChIKey
POOPERNNBMZLBU-YFVSWLSASA-N
Compound name
(1S,3aS,8aS,9R,9aS)-9-hydroxy-1,5-dimethyl-8-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-2,6-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 200.1
[M+Na]+ 463.15746 204.2
[M-H]- 439.16096 205.3
[M+NH4]+ 458.20206 209.1
[M+K]+ 479.13140 207.4
[M+H-H2O]+ 423.16550 197.7
[M+HCOO]- 485.16644 206.3
[M+CH3COO]- 499.18209 225.8
[M+Na-2H]- 461.14291 194.2
[M]+ 440.16769 199.1
[M]- 440.16879 199.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.