CID 157009828

Cichorioside j

Structural Information

Molecular Formula
C22H28O10
SMILES
C=C1CC[C@H]2[C@@H]1[C@]34C(=C(C(=O)O3)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C[C@@]2(CO4)O
InChI
InChI=1S/C22H28O10/c1-10-2-3-13-15(10)22-12(4-6-21(13,28)9-30-22)11(19(27)32-22)5-7-29-20-18(26)17(25)16(24)14(8-23)31-20/h4,6,13-18,20,23-26,28H,1-3,5,7-9H2/t13-,14+,15+,16+,17-,18+,20+,21-,22-/m0/s1
InChIKey
PIBJAPSKIWUIOI-ZBVAOOHKSA-N
Compound name
(1R,8R,9S,13S)-8-hydroxy-12-methylidene-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,14-dioxatetracyclo[6.5.2.01,5.09,13]pentadeca-4,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.16824 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.17552 202.5
[M+Na]+ 475.15746 208.9
[M-H]- 451.16096 206.8
[M+NH4]+ 470.20206 215.1
[M+K]+ 491.13140 206.1
[M+H-H2O]+ 435.16550 202.3
[M+HCOO]- 497.16644 203.1
[M+CH3COO]- 511.18209 208.1
[M+Na-2H]- 473.14291 204.4
[M]+ 452.16769 203.5
[M]- 452.16879 203.5
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.