CID 5312678

13,16-octadecadiynoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CC#CCC#CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4,7-17H2,1H3,(H,19,20)
InChIKey
FOZLHZDGHRDQKE-UHFFFAOYSA-N
Compound name
octadeca-13,16-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

276.20892 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 168.2
[M+Na]+ 299.19814 175.3
[M-H]- 275.20164 167.4
[M+NH4]+ 294.24274 178.7
[M+K]+ 315.17208 170.6
[M+H-H2O]+ 259.20618 154.4
[M+HCOO]- 321.20712 175.2
[M+CH3COO]- 335.22277 219.7
[M+Na-2H]- 297.18359 166.7
[M]+ 276.20837 162.7
[M]- 276.20947 162.7
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

patents stripe