CID 134812107

Octadeca-13e,15e-dien-9,11-diynoic acid

Structural Information

Molecular Formula
C18H24O2
SMILES
CC/C=C/C=C/C#CC#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-6H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+
InChIKey
GRMCZPDVOZMAGO-VNKDHWASSA-N
Compound name
(13E,15E)-octadeca-13,15-dien-9,11-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.17764 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.18492 170.6
[M+Na]+ 295.16686 178.2
[M-H]- 271.17036 169.9
[M+NH4]+ 290.21146 181.2
[M+K]+ 311.14080 172.6
[M+H-H2O]+ 255.17490 156.8
[M+HCOO]- 317.17584 177.8
[M+CH3COO]- 331.19149 217.8
[M+Na-2H]- 293.15231 168.7
[M]+ 272.17709 164.1
[M]- 272.17819 164.1
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.