CID 52929300

Pa(22:0/17:1(9z))

Structural Information

Molecular Formula
C42H81O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C42H81O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h16,18,40H,3-15,17,19-39H2,1-2H3,(H2,45,46,47)/b18-16-/t40-/m1/s1
InChIKey
LXGOEWIXSUKSHY-KWNHIAGJSA-N
Compound name
[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.5669 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.57418 282.4
[M+Na]+ 767.55612 282.9
[M-H]- 743.55962 270.2
[M+NH4]+ 762.60072 286.5
[M+K]+ 783.53006 286.7
[M+H-H2O]+ 727.56416 272.4
[M+HCOO]- 789.56510 282.6
[M+CH3COO]- 803.58075 285.4
[M+Na-2H]- 765.54157 260.0
[M]+ 744.56635 280.9
[M]- 744.56745 280.9
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.