CID 171120942

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

Structural Information

Molecular Formula
C25H44NO8P
SMILES
CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)O
InChI
InChI=1S/C25H44NO8P/c1-2-3-4-5-10-13-16-23(28)17-14-11-8-6-7-9-12-15-18-25(29)34-24(21-27)22-33-35(30,31)32-20-19-26/h7-11,13-14,17,23-24,27-28H,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
JKTUUJJZYBGXLH-CNZMPJCYSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.28046 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.28774 219.6
[M+Na]+ 540.26968 224.2
[M-H]- 516.27318 216.9
[M+NH4]+ 535.31428 220.4
[M+K]+ 556.24362 218.8
[M+H-H2O]+ 500.27772 208.9
[M+HCOO]- 562.27866 223.9
[M+CH3COO]- 576.29431 238.6
[M+Na-2H]- 538.25513 204.3
[M]+ 517.27991 212.4
[M]- 517.28101 212.4
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.