CID 656738

6r,7s-epoxy-octadecanoic acid

Structural Information

Molecular Formula
C18H34O3
SMILES
CCCCCCCCCCC[C@H]1[C@H](O1)CCCCC(=O)O
InChI
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1
InChIKey
PVMIAUUBHIBDJY-DLBZAZTESA-N
Compound name
5-[(2R,3S)-3-undecyloxiran-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.2508 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.258076 176.3
[M+Na]+ 321.240018 181.2
[M-H]- 297.243524 178.6
[M+NH4]+ 316.284623 185.4
[M+K]+ 337.213958 177.8
[M+H-H2O]+ 281.248060 168.8
[M+HCOO]- 343.249001 194.1
[M+CH3COO]- 357.264651 208.1
[M+Na-2H]- 319.225466 176.7
[M]+ 298.25025142 185.4
[M]- 298.25134858 185.4
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.