CID 44584408

53766-42-0

Structural Information

Molecular Formula
C18H26O2
SMILES
CC/C=C\C/C=C\C/C=C\CC#CCCCCC(=O)O
InChI
InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
InChIKey
UXMMIMGEKFYPFK-PDBXOOCHSA-N
Compound name
(9Z,12Z,15Z)-octadeca-9,12,15-trien-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

150
Patents

274.19327 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 169.0
[M+Na]+ 297.18249 175.2
[M-H]- 273.18599 166.2
[M+NH4]+ 292.22709 183.2
[M+K]+ 313.15643 169.0
[M+H-H2O]+ 257.19053 157.4
[M+HCOO]- 319.19147 182.9
[M+CH3COO]- 333.20712 203.4
[M+Na-2H]- 295.16794 168.1
[M]+ 274.19272 166.0
[M]- 274.19382 166.0
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