CID 157009829

Cichorioside k

Structural Information

Molecular Formula
C21H26O10
SMILES
C=C1CC[C@H]2[C@@H]1[C@]34C(=C(C(=O)O3)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C[C@@]2(O4)CO
InChI
InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13+,14+,15+,16-,17+,19+,20+,21+/m0/s1
InChIKey
SNIHMWOCIZLGDD-YTPJEGOPSA-N
Compound name
(1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,14-dioxatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1526 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.15988 192.7
[M+Na]+ 461.14182 198.5
[M-H]- 437.14532 196.8
[M+NH4]+ 456.18642 207.3
[M+K]+ 477.11576 197.5
[M+H-H2O]+ 421.14986 192.9
[M+HCOO]- 483.15080 197.1
[M+CH3COO]- 497.16645 221.8
[M+Na-2H]- 459.12727 192.5
[M]+ 438.15205 195.9
[M]- 438.15315 195.9
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.