CID 52925759

Ps(20:5(5z,8z,11z,14z,17z)/13:0)

Structural Information

Molecular Formula
C39H66NO10P
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C39H66NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23-24,35-36H,3-4,6,8-10,12,14-15,18,21-22,25-34,40H2,1-2H3,(H,43,44)(H,45,46)/b7-5-,13-11-,17-16-,20-19-,24-23-/t35-,36+/m1/s1
InChIKey
PEJPKACQOPLYIF-RGAFOGHESA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.44244 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.44972 269.3
[M+Na]+ 762.43166 274.2
[M-H]- 738.43516 268.3
[M+NH4]+ 757.47626 277.7
[M+K]+ 778.40560 274.0
[M+H-H2O]+ 722.43970 259.8
[M+HCOO]- 784.44064 267.1
[M+CH3COO]- 798.45629 281.6
[M+Na-2H]- 760.41711 250.7
[M]+ 739.44189 265.6
[M]- 739.44299 265.6
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.