CID 5282838

Beta-parinaric acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CC/C=C/C=C/C=C/C=C/CCCCCCCC(=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/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+
InChIKey
IJTNSXPMYKJZPR-BYFNFPHLSA-N
Compound name
(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

282
References

7425
Patents

276.20892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 173.3
[M+Na]+ 299.19814 176.7
[M-H]- 275.20164 170.4
[M+NH4]+ 294.24274 188.9
[M+K]+ 315.17208 170.8
[M+H-H2O]+ 259.20618 167.3
[M+HCOO]- 321.20712 192.3
[M+CH3COO]- 335.22277 198.5
[M+Na-2H]- 297.18359 172.4
[M]+ 276.20837 175.7
[M]- 276.20947 175.7
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