CID 21669830

Ccg-257479

Structural Information

Molecular Formula
C18H26O2
SMILES
CCCCC/C=C\C/C=C\C=C/C#CCCCC(=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/h6-7,9-12H,2-5,8,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,12-11-
InChIKey
ZHPHSHNAYWIUFY-NOVKEFSLSA-N
Compound name
(7Z,9Z,12Z)-octadeca-7,9,12-trien-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.19327 Da
Monoisotopic Mass

5.5
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.