CID 154699944

Ns00117662

Structural Information

Molecular Formula
C14H20O8
SMILES
CCC/C(=C/C=C)/C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI
InChI=1S/C14H20O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h3,5,8-11,14-17H,1,4,6H2,2H3,(H,18,19)/b7-5-/t8-,9-,10+,11-,14?/m0/s1
InChIKey
SAZCFXWQTSLYCS-DYYLRZFVSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2Z)-2-propylpenta-2,4-dienoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1158 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.12308 170.9
[M+Na]+ 339.10502 175.9
[M+NH4]+ 334.14962 172.3
[M+K]+ 355.07896 176.2
[M-H]- 315.10852 167.0
[M+Na-2H]- 337.09047 166.8
[M]+ 316.11525 169.5
[M]- 316.11635 169.5
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.