CID 11998573

Heneicosapentaenoic acid

Structural Information

Molecular Formula
C21H32O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChI
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey
OQOCQFSPEWCSDO-JLNKQSITSA-N
Compound name
(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2364
Patents

316.24023 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 185.0
[M+Na]+ 339.22945 187.6
[M-H]- 315.23295 181.5
[M+NH4]+ 334.27405 199.0
[M+K]+ 355.20339 180.3
[M+H-H2O]+ 299.23749 178.6
[M+HCOO]- 361.23843 203.2
[M+CH3COO]- 375.25408 206.0
[M+Na-2H]- 337.21490 182.6
[M]+ 316.23968 187.8
[M]- 316.24078 187.8
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