CID 52929205

Pa(20:3(8z,11z,14z)/21:0)

Structural Information

Molecular Formula
C44H81O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
InChI
InChI=1S/C44H81O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)52-42(41-51-53(47,48)49)40-50-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,42H,3-11,13,15-17,19,21-23,25,27-41H2,1-2H3,(H2,47,48,49)/b14-12-,20-18-,26-24-/t42-/m1/s1
InChIKey
SPMGTTAZBQWIGQ-NDLPAHADSA-N
Compound name
[(2R)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.5669 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.57418 284.6
[M+Na]+ 791.55612 286.0
[M-H]- 767.55962 273.3
[M+NH4]+ 786.60072 289.3
[M+K]+ 807.53006 289.7
[M+H-H2O]+ 751.56416 274.5
[M+HCOO]- 813.56510 285.7
[M+CH3COO]- 827.58075 288.3
[M+Na-2H]- 789.54157 262.5
[M]+ 768.56635 283.0
[M]- 768.56745 283.0
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.