CID 171120943

Pe(0:0/20:4;o2)

Structural Information

Molecular Formula
C25H44NO9P
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)OO
InChI
InChI=1S/C25H44NO9P/c1-2-3-4-5-10-13-16-23(35-29)17-14-11-8-6-7-9-12-15-18-25(28)34-24(21-27)22-33-36(30,31)32-20-19-26/h7-11,13-14,17,23-24,27,29H,2-6,12,15-16,18-22,26H2,1H3,(H,30,31)/b9-7-,11-8-,13-10-,17-14+/t23-,24+/m0/s1
InChIKey
ZGEKQEOYROFIFO-CNZMPJCYSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.2754 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.28268 223.4
[M+Na]+ 556.26462 227.5
[M-H]- 532.26812 221.3
[M+NH4]+ 551.30922 225.0
[M+K]+ 572.23856 221.9
[M+H-H2O]+ 516.27266 212.8
[M+HCOO]- 578.27360 227.6
[M+CH3COO]- 592.28925 240.7
[M+Na-2H]- 554.25007 207.6
[M]+ 533.27485 216.6
[M]- 533.27595 216.6
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.