CID 9814179

8t,10t-octadecadien-12-ynoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CCCCCC#C/C=C/C=C/CCCCCCC(=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/h8-11H,2-5,12-17H2,1H3,(H,19,20)/b9-8+,11-10+
InChIKey
DTTMENSUKKOUKN-BNFZFUHLSA-N
Compound name
(8E,10E)-octadeca-8,10-dien-12-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

276.20892 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 169.0
[M+Na]+ 299.19814 174.9
[M-H]- 275.20164 166.1
[M+NH4]+ 294.24274 183.2
[M+K]+ 315.17208 169.3
[M+H-H2O]+ 259.20618 157.3
[M+HCOO]- 321.20712 182.7
[M+CH3COO]- 335.22277 204.8
[M+Na-2H]- 297.18359 168.2
[M]+ 276.20837 166.8
[M]- 276.20947 166.8
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