CID 52921799

2e,4e,6e,11z-octadecatetraenoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CCCCCC/C=C\CCC/C=C/C=C/C=C/C(=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/h7-8,12-17H,2-6,9-11H2,1H3,(H,19,20)/b8-7-,13-12+,15-14+,17-16+
InChIKey
JDMHAZURDKGOJZ-JOOTUHJOSA-N
Compound name
(2E,4E,6E,11Z)-octadeca-2,4,6,11-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

276.20892 Da
Monoisotopic Mass

6.3
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

No literature data available for this compound.

Patent stripe

patents stripe