CID 14309407

5,6-epoxyoctadeca-7,9-diynoic acid

Structural Information

Molecular Formula
C18H26O3
SMILES
CCCCCCCCC#CC#CC1C(O1)CCCC(=O)O
InChI
InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-17(21-16)14-12-15-18(19)20/h16-17H,2-8,12,14-15H2,1H3,(H,19,20)
InChIKey
XLDNBXDVNANPCY-UHFFFAOYSA-N
Compound name
4-(3-dodeca-1,3-diynyloxiran-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1882 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 158.7
[M+Na]+ 313.17742 174.2
[M-H]- 289.18092 163.7
[M+NH4]+ 308.22202 168.0
[M+K]+ 329.15136 165.8
[M+H-H2O]+ 273.18546 148.4
[M+HCOO]- 335.18640 168.5
[M+CH3COO]- 349.20205 222.2
[M+Na-2H]- 311.16287 161.2
[M]+ 290.18765 158.6
[M]- 290.18875 158.6
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

No patent data available for this compound.