CID 52926328

Pg(12:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C38H65O10P
SMILES
CCCCCCCCCCCC(=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\C/C=C\CC
InChI
InChI=1S/C38H65O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,22,24,35-36,39-40H,3-4,6,8-10,12,14,17,20-21,23,25-34H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-15-,19-18-,24-22-/t35-,36+/m0/s1
InChIKey
HGTBDFFXOLRIBK-WFOOSBKCSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

712.4315 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.43878 267.3
[M+Na]+ 735.42072 269.4
[M-H]- 711.42422 262.3
[M+NH4]+ 730.46532 273.5
[M+K]+ 751.39466 270.0
[M+H-H2O]+ 695.42876 257.6
[M+HCOO]- 757.42970 268.2
[M+CH3COO]- 771.44535 271.8
[M+Na-2H]- 733.40617 247.6
[M]+ 712.43095 265.1
[M]- 712.43205 265.1
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