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
2
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]+ 317.123076 169.1
[M+Na]+ 339.105018 173.0
[M-H]- 315.108524 167.2
[M+NH4]+ 334.149623 179.4
[M+K]+ 355.078958 172.0
[M+H-H2O]+ 299.113060 163.5
[M+HCOO]- 361.114001 180.0
[M+CH3COO]- 375.129651 199.0
[M+Na-2H]- 337.090466 165.2
[M]+ 316.11525142 168.2
[M]- 316.11634858 168.2
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.