CID 52929301

Pa(22:0/17:2(9z,12z))

Structural Information

Molecular Formula
C42H79O8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C42H79O8P/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/h10,12,16,18,40H,3-9,11,13-15,17,19-39H2,1-2H3,(H2,45,46,47)/b12-10-,18-16-/t40-/m1/s1
InChIKey
JRUGJOVHEHWTDJ-WTUORFMBSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.5513 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.55858 280.3
[M+Na]+ 765.54052 281.4
[M-H]- 741.54402 268.9
[M+NH4]+ 760.58512 284.6
[M+K]+ 781.51446 284.7
[M+H-H2O]+ 725.54856 270.3
[M+HCOO]- 787.54950 281.3
[M+CH3COO]- 801.56515 284.2
[M+Na-2H]- 763.52597 258.4
[M]+ 742.55075 278.6
[M]- 742.55185 278.6
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.