CID 52929279

Pa(21:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C42H77O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,27,29,40H,3-11,13,15-17,19-21,23-26,28,30-39H2,1-2H3,(H2,45,46,47)/b14-12-,22-18-,29-27-/t40-/m1/s1
InChIKey
NNCZHBFFXYPCNL-PTHJTFMXSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.5356 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.54288 278.2
[M+Na]+ 763.52482 280.0
[M-H]- 739.52832 267.7
[M+NH4]+ 758.56942 282.9
[M+K]+ 779.49876 282.8
[M+H-H2O]+ 723.53286 268.3
[M+HCOO]- 785.53380 280.1
[M+CH3COO]- 799.54945 283.0
[M+Na-2H]- 761.51027 256.9
[M]+ 740.53505 276.4
[M]- 740.53615 276.4
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

No patent data available for this compound.