CID 5283017

9,10-epoxy-13-oxo-11-octadecenoic acid

Structural Information

Molecular Formula
C18H30O4
SMILES
CCCCCC(=O)/C=C/C1C(O1)CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/b14-13+
InChIKey
BJIKXWWZEPAKQC-BUHFOSPRSA-N
Compound name
8-[3-[(E)-3-oxooct-1-enyl]oxiran-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

310.21442 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 177.4
[M+Na]+ 333.20364 182.6
[M-H]- 309.20714 179.8
[M+NH4]+ 328.24824 185.8
[M+K]+ 349.17758 178.8
[M+H-H2O]+ 293.21168 170.1
[M+HCOO]- 355.21262 194.8
[M+CH3COO]- 369.22827 208.7
[M+Na-2H]- 331.18909 176.6
[M]+ 310.21387 185.8
[M]- 310.21497 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe