CID 13829678

Methyl-(5z,7e,9e,14z,17z)-eicosapentaenoate

Structural Information

Molecular Formula
C21H32O2
SMILES
CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)OC
InChI
InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,12-17H,3,6,9-11,18-20H2,1-2H3/b5-4-,8-7-,13-12+,15-14+,17-16-
InChIKey
KYCHHUXOABPSFL-ZFFIWZSQSA-N
Compound name
methyl (5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 184.6
[M+Na]+ 339.22945 187.7
[M-H]- 315.23295 182.7
[M+NH4]+ 334.27405 199.5
[M+K]+ 355.20339 181.4
[M+H-H2O]+ 299.23749 178.0
[M+HCOO]- 361.23843 204.4
[M+CH3COO]- 375.25408 207.9
[M+Na-2H]- 337.21490 182.8
[M]+ 316.23968 189.3
[M]- 316.24078 189.3
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

No patent data available for this compound.