CID 5282846

4,8,12,15,18-eicosapentaenoic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
C/C=C/C/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=O)O
InChI
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,5-6,8-9,12-13,16-17H,4,7,10-11,14-15,18-19H2,1H3,(H,21,22)/b3-2+,6-5+,9-8+,13-12+,17-16+
InChIKey
MVAGWEQBBLEOBC-YMXLJGMHSA-N
Compound name
(4E,8E,12E,15E,18E)-icosa-4,8,12,15,18-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

300
Patents

302.22458 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 180.6
[M+Na]+ 325.21380 183.6
[M-H]- 301.21730 177.3
[M+NH4]+ 320.25840 195.2
[M+K]+ 341.18774 176.5
[M+H-H2O]+ 285.22184 174.4
[M+HCOO]- 347.22278 199.1
[M+CH3COO]- 361.23843 203.0
[M+Na-2H]- 323.19925 178.8
[M]+ 302.22403 183.0
[M]- 302.22513 183.0
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