CID 5282061

(5z,7e,9e,14z,17z)-eicosapentaenoic acid

Structural Information

Molecular Formula
C20H30O2
SMILES
CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=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/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-
InChIKey
XGTCGDUVXWLURC-FZNBEQTOSA-N
Compound name
(5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

302.22458 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 180.6
[M+Na]+ 325.213798 183.6
[M-H]- 301.217304 177.3
[M+NH4]+ 320.258403 195.2
[M+K]+ 341.187738 176.5
[M+H-H2O]+ 285.221840 174.4
[M+HCOO]- 347.222781 199.1
[M+CH3COO]- 361.238431 203.0
[M+Na-2H]- 323.199246 178.8
[M]+ 302.22403142 183.0
[M]- 302.22512858 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

literature stripe

Patent stripe

patents stripe