CID 9543635

5,8,11,14-octadecatetraynoic acid

Structural Information

Molecular Formula
C18H20O2
SMILES
CCCC#CCC#CCC#CCC#CCCCC(=O)O
InChI
InChI=1S/C18H20O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,6,9,12,15-17H2,1H3,(H,19,20)
InChIKey
LSJMLQRUBMCWAQ-UHFFFAOYSA-N
Compound name
octadeca-5,8,11,14-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

268.14633 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 166.2
[M+Na]+ 291.13555 171.3
[M-H]- 267.13905 169.5
[M+NH4]+ 286.18015 169.9
[M+K]+ 307.10949 168.4
[M+H-H2O]+ 251.14359 158.8
[M+HCOO]- 313.14453 166.1
[M+CH3COO]- 327.16018 244.4
[M+Na-2H]- 289.12100 163.0
[M]+ 268.14578 161.5
[M]- 268.14688 161.5
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