CID 11998573

6z,9z,12z,15z,18z-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

1612
Patents

316.24023 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.247506 185.0
[M+Na]+ 339.229448 187.6
[M-H]- 315.232954 181.5
[M+NH4]+ 334.274053 199.0
[M+K]+ 355.203388 180.3
[M+H-H2O]+ 299.237490 178.6
[M+HCOO]- 361.238431 203.2
[M+CH3COO]- 375.254081 206.0
[M+Na-2H]- 337.214896 182.6
[M]+ 316.23968142 187.8
[M]- 316.24077858 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