CID 44566482

12z-octadecen-7,9-diynoic acid

Structural Information

Molecular Formula
C18H26O2
SMILES
CCCCC/C=C\CC#CC#CCCCCCC(=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/h6-7H,2-5,8,13-17H2,1H3,(H,19,20)/b7-6-
InChIKey
WMAMGZISNJIRAE-SREVYHEPSA-N
Compound name
(Z)-octadec-12-en-7,9-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.19327 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.20055 169.4
[M+Na]+ 297.18249 176.8
[M-H]- 273.18599 168.7
[M+NH4]+ 292.22709 180.0
[M+K]+ 313.15643 171.6
[M+H-H2O]+ 257.19053 155.6
[M+HCOO]- 319.19147 176.5
[M+CH3COO]- 333.20712 218.7
[M+Na-2H]- 295.16794 167.7
[M]+ 274.19272 163.4
[M]- 274.19382 163.4
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

No patent data available for this compound.