CID 86289473

8(r)-hpete methyl ester

Structural Information

Molecular Formula
C21H34O4
SMILES
CCCCC/C=C\C/C=C\C=C\[C@@H](C/C=C\CCCC(=O)OC)OO
InChI
InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+/t20-/m0/s1
InChIKey
GNTURDCSUKZVNZ-MIFXIWNASA-N
Compound name
methyl (5Z,8R,9E,11Z,14Z)-8-hydroperoxyicosa-5,9,11,14-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 193.0
[M+Na]+ 373.23492 194.9
[M-H]- 349.23842 189.5
[M+NH4]+ 368.27952 205.5
[M+K]+ 389.20886 189.7
[M+H-H2O]+ 333.24296 186.1
[M+HCOO]- 395.24390 210.4
[M+CH3COO]- 409.25955 211.4
[M+Na-2H]- 371.22037 189.4
[M]+ 350.24515 198.7
[M]- 350.24625 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.