CID 56935849

14r-hpome

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCC[C@H](/C=C/CCCCCCCCCCC(=O)O)OO
InChI
InChI=1S/C18H34O4/c1-2-3-14-17(22-21)15-12-10-8-6-4-5-7-9-11-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/b15-12+/t17-/m1/s1
InChIKey
HOZXXUCYTNFXGO-OKACTXMXSA-N
Compound name
(E,14R)-14-hydroperoxyoctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.2457 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 184.3
[M+Na]+ 337.23492 185.7
[M-H]- 313.23842 179.6
[M+NH4]+ 332.27952 197.4
[M+K]+ 353.20886 182.3
[M+H-H2O]+ 297.24296 177.7
[M+HCOO]- 359.24390 200.5
[M+CH3COO]- 373.25955 205.1
[M+Na-2H]- 335.22037 181.5
[M]+ 314.24515 189.3
[M]- 314.24625 189.3
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.