CID 124222235

18:0/15-hpete-pe

Structural Information

Molecular Formula
C43H78NO10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)OO
InChI
InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(45)50-38-41(39-52-55(48,49)51-37-36-44)53-43(46)35-31-27-24-21-18-15-16-19-22-25-29-33-40(54-47)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,47H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40-,41+/m0/s1
InChIKey
ILISYDMFRZNALR-AQLFUWFLSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

799.5363 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.54358 285.3
[M+Na]+ 822.52552 288.9
[M+NH4]+ 817.57012 291.1
[M+K]+ 838.49946 290.4
[M-H]- 798.52902 279.1
[M+Na-2H]- 820.51097 285.4
[M]+ 799.53575 285.3
[M]- 799.53685 285.3
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.