CID 146170935

(2r)-2-hydroperoxyoctadecanoate

Structural Information

Molecular Formula
C18H36O4
SMILES
CCCCCCCCCCCCCCCC[C@H](C(=O)O)OO
InChI
InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h17,21H,2-16H2,1H3,(H,19,20)/t17-/m1/s1
InChIKey
WWJRXRMKUGIUFF-QGZVFWFLSA-N
Compound name
(2R)-2-hydroperoxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.26135 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.26863 185.7
[M+Na]+ 339.25057 186.7
[M-H]- 315.25407 180.9
[M+NH4]+ 334.29517 198.7
[M+K]+ 355.22451 183.9
[M+H-H2O]+ 299.25861 178.9
[M+HCOO]- 361.25955 201.6
[M+CH3COO]- 375.27520 206.5
[M+Na-2H]- 337.23602 182.9
[M]+ 316.26080 191.5
[M]- 316.26190 191.5
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.