CID 52924076

Pe(12:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C35H62NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C35H62NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33H,3-4,6,8-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/b7-5-,13-11-,16-15-,20-18-/t33-/m1/s1
InChIKey
RSYARUVIVSLYPS-JUISVHGMSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.4213 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.42858 256.2
[M+Na]+ 678.41052 261.7
[M-H]- 654.41402 251.5
[M+NH4]+ 673.45512 261.8
[M+K]+ 694.38446 259.8
[M+H-H2O]+ 638.41856 246.8
[M+HCOO]- 700.41950 260.7
[M+CH3COO]- 714.43515 269.7
[M+Na-2H]- 676.39597 238.5
[M]+ 655.42075 251.7
[M]- 655.42185 251.7
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.