CID 52926351

Pg(13:0/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C39H69O10P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H69O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h11,13,16-17,19-20,23,25,36-37,40-41H,3-10,12,14-15,18,21-22,24,26-35H2,1-2H3,(H,44,45)/b13-11-,17-16-,20-19-,25-23-/t36-,37+/m0/s1
InChIKey
ZQRQFTCTZYKGQH-NARBDJLFSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.4628 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.47008 272.5
[M+Na]+ 751.45202 273.7
[M-H]- 727.45552 266.2
[M+NH4]+ 746.49662 278.3
[M+K]+ 767.42596 275.3
[M+H-H2O]+ 711.46006 262.5
[M+HCOO]- 773.46100 272.0
[M+CH3COO]- 787.47665 275.7
[M+Na-2H]- 749.43747 251.8
[M]+ 728.46225 270.5
[M]- 728.46335 270.5
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.