CID 13462116

12(s)-hpete methyl ester

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OO
InChI
InChI=1S/C21H34O4/c1-3-4-5-6-11-14-17-20(25-23)18-15-12-9-7-8-10-13-16-19-21(22)24-2/h8-12,14-15,18,20,23H,3-7,13,16-17,19H2,1-2H3/b10-8-,12-9-,14-11-,18-15+/t20-/m0/s1
InChIKey
BCEKIAHCCATNGN-NTDAYINTSA-N
Compound name
methyl (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 192.8
[M+Na]+ 373.23492 198.5
[M+NH4]+ 368.27952 196.0
[M+K]+ 389.20886 191.6
[M-H]- 349.23842 188.5
[M+Na-2H]- 371.22037 190.3
[M]+ 350.24515 191.7
[M]- 350.24625 191.7
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.