CID 52929794

18:1p/5-hete-pe

Structural Information

Molecular Formula
C43H76NO8P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-32-34-41(45)33-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h12,14,17-18,20,22,26,28,30-31,33,37,41-42,45H,3-11,13,15-16,19,21,23-25,27,29,32,34-36,38-40,44H2,1-2H3,(H,47,48)/b14-12-,18-17-,22-20-,28-26-,33-30+,37-31-/t41-,42-/m1/s1
InChIKey
JUWVQEWVGMXQAI-PSWJBFCMSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.5309 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.53818 277.4
[M+Na]+ 788.52012 281.0
[M-H]- 764.52362 269.9
[M+NH4]+ 783.56472 280.7
[M+K]+ 804.49406 282.1
[M+H-H2O]+ 748.52816 266.0
[M+HCOO]- 810.52910 277.9
[M+CH3COO]- 824.54475 288.2
[M+Na-2H]- 786.50557 256.3
[M]+ 765.53035 272.0
[M]- 765.53145 272.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.