CID 16061057

2r-hpotre

Structural Information

Molecular Formula
C18H30O5
SMILES
CC/C=C\C/C(=C\C/C=C\CCCCCC[C@H](C(=O)O)OO)/O
InChI
InChI=1S/C18H30O5/c1-2-3-10-13-16(19)14-11-8-6-4-5-7-9-12-15-17(23-22)18(20)21/h3,6,8,10,14,17,19,22H,2,4-5,7,9,11-13,15H2,1H3,(H,20,21)/b8-6-,10-3-,16-14+/t17-/m1/s1
InChIKey
JFASLUAXMZUDIC-HWVTWIRUSA-N
Compound name
(2R,9Z,12E,15Z)-2-hydroperoxy-13-hydroxyoctadeca-9,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 184.8
[M+Na]+ 349.19854 186.2
[M-H]- 325.20204 178.8
[M+NH4]+ 344.24314 196.4
[M+K]+ 365.17248 181.7
[M+H-H2O]+ 309.20658 178.4
[M+HCOO]- 371.20752 199.1
[M+CH3COO]- 385.22317 202.6
[M+Na-2H]- 347.18399 180.4
[M]+ 326.20877 187.0
[M]- 326.20987 187.0
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.