CID 16061036

7s,8s-dihotre

Structural Information

Molecular Formula
C18H30O4
SMILES
CC/C=C\C/C=C\C/C=C\[C@@H]([C@H](CCCCCC(=O)O)O)O
InChI
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h3-4,6-7,10,13,16-17,19-20H,2,5,8-9,11-12,14-15H2,1H3,(H,21,22)/b4-3-,7-6-,13-10-/t16-,17-/m0/s1
InChIKey
VWKNCZXDXPBMJN-PODPQGHUSA-N
Compound name
(7S,8S,9Z,12Z,15Z)-7,8-dihydroxyoctadeca-9,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 182.4
[M+Na]+ 333.20364 184.0
[M-H]- 309.20714 176.5
[M+NH4]+ 328.24824 194.9
[M+K]+ 349.17758 179.0
[M+H-H2O]+ 293.21168 176.4
[M+HCOO]- 355.21262 196.5
[M+CH3COO]- 369.22827 200.6
[M+Na-2H]- 331.18909 177.9
[M]+ 310.21387 183.3
[M]- 310.21497 183.3
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.