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]+ 299.25808 176.3
[M+Na]+ 321.24002 181.2
[M-H]- 297.24352 178.6
[M+NH4]+ 316.28462 185.4
[M+K]+ 337.21396 177.8
[M+H-H2O]+ 281.24806 168.8
[M+HCOO]- 343.24900 194.1
[M+CH3COO]- 357.26465 208.1
[M+Na-2H]- 319.22547 176.7
[M]+ 298.25025 185.4
[M]- 298.25135 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.