CID 52929291

Pa(21:0/22:1(11z))

Structural Information

Molecular Formula
C46H89O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C46H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)54-44(43-53-55(49,50)51)42-52-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,44H,3-20,22,24-43H2,1-2H3,(H2,49,50,51)/b23-21-/t44-/m1/s1
InChIKey
HNBVPNKSTCPLRS-JBCPQQQMSA-N
Compound name
[(2R)-1-henicosanoyloxy-3-phosphonooxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.6295 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.63678 295.1
[M+Na]+ 823.61872 295.0
[M-H]- 799.62222 281.4
[M+NH4]+ 818.66332 299.2
[M+K]+ 839.59266 300.5
[M+H-H2O]+ 783.62676 284.7
[M+HCOO]- 845.62770 293.8
[M+CH3COO]- 859.64335 295.8
[M+Na-2H]- 821.60417 271.2
[M]+ 800.62895 294.1
[M]- 800.63005 294.1
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.