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]+ 351.252976 193.0
[M+Na]+ 373.234918 194.9
[M-H]- 349.238424 189.5
[M+NH4]+ 368.279523 205.5
[M+K]+ 389.208858 189.7
[M+H-H2O]+ 333.242960 186.1
[M+HCOO]- 395.243901 210.4
[M+CH3COO]- 409.259551 211.4
[M+Na-2H]- 371.220366 189.4
[M]+ 350.24515142 198.7
[M]- 350.24624858 198.7
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.