CID 146014764

12-hpete 2-glyceryl ester

Structural Information

Molecular Formula
C23H38O6
SMILES
CCCCC/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)OC(CO)CO)OO
InChI
InChI=1S/C23H38O6/c1-2-3-4-5-10-13-16-21(29-27)17-14-11-8-6-7-9-12-15-18-23(26)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-25,27H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+
InChIKey
DRKQAMJEQFTELM-VXBMJZGYSA-N
Compound name
1,3-dihydroxypropan-2-yl (5Z,8Z,10E,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.26685 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.27413 207.5
[M+Na]+ 433.25607 210.6
[M-H]- 409.25957 197.7
[M+NH4]+ 428.30067 204.1
[M+K]+ 449.23001 201.5
[M+H-H2O]+ 393.26411 200.1
[M+HCOO]- 455.26505 210.8
[M+CH3COO]- 469.28070 217.4
[M+Na-2H]- 431.24152 200.8
[M]+ 410.26630 201.8
[M]- 410.26740 201.8
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.