CID 52926321

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

Structural Information

Molecular Formula
C36H63O10P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1
InChIKey
NIHRVRVUHYNHLW-VCPGCBJVSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]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

2
Patents

686.4159 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.42318 262.6
[M+Na]+ 709.40512 264.4
[M-H]- 685.40862 257.5
[M+NH4]+ 704.44972 268.5
[M+K]+ 725.37906 264.7
[M+H-H2O]+ 669.41316 253.0
[M+HCOO]- 731.41410 263.4
[M+CH3COO]- 745.42975 267.6
[M+Na-2H]- 707.39057 243.2
[M]+ 686.41535 260.4
[M]- 686.41645 260.4
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

patents stripe