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

literature stripe

Patent stripe

patents stripe