CID 101677277

11e,17-octadecadien-9-ynoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
C=CCCCC/C=C/C#CCCCCCCCC(=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/h2,7-8H,1,3-6,11-17H2,(H,19,20)/b8-7+
InChIKey
PVLHKMGYBLUVEL-BQYQJAHWSA-N
Compound name
(11E)-octadeca-11,17-dien-9-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 168.7
[M+Na]+ 299.19814 174.4
[M-H]- 275.20164 165.7
[M+NH4]+ 294.24274 182.7
[M+K]+ 315.17208 168.8
[M+H-H2O]+ 259.20618 156.9
[M+HCOO]- 321.20712 182.4
[M+CH3COO]- 335.22277 205.4
[M+Na-2H]- 297.18359 167.9
[M]+ 276.20837 166.5
[M]- 276.20947 166.5
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.