CID 131822003

Pa(20:3(5z,8z,11z)/22:0)

Structural Information

Molecular Formula
C45H83O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)O
InChI
InChI=1S/C45H83O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,25,27,31,33,43H,3-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/b20-18-,27-25-,33-31-/t43-/m1/s1
InChIKey
WLGJOTUOWAQQSI-XXUBCCTLSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

782.5826 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.58988 289.8
[M+Na]+ 805.57182 290.9
[M+NH4]+ 800.61642 293.5
[M+K]+ 821.54576 292.5
[M-H]- 781.57532 277.5
[M+Na-2H]- 803.55727 287.6
[M]+ 782.58205 287.5
[M]- 782.58315 287.5
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.