CID 52929795

18:0p/5-hete-pe

Structural Information

Molecular Formula
C43H78NO8P
SMILES
CCCCCCCCCCCCCCCC/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/C43H78NO8P/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/h12,14,20,22,26,28,30-31,33,37,41-42,45H,3-11,13,15-19,21,23-25,27,29,32,34-36,38-40,44H2,1-2H3,(H,47,48)/b14-12-,22-20-,28-26-,33-30+,37-31-/t41-,42-/m1/s1
InChIKey
NZGVLVQVZFXVAT-JAFOANHRSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]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

767.5465 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.55378 279.4
[M+Na]+ 790.53572 282.4
[M-H]- 766.53922 271.1
[M+NH4]+ 785.58032 282.4
[M+K]+ 806.50966 284.0
[M+H-H2O]+ 750.54376 268.0
[M+HCOO]- 812.54470 279.0
[M+CH3COO]- 826.56035 289.4
[M+Na-2H]- 788.52117 257.8
[M]+ 767.54595 274.2
[M]- 767.54705 274.2
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.