CID 52929344

1,2-di-(11z-docosenoyl)-sn-glycero-3-phosphate

Structural Information

Molecular Formula
C47H89O8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C47H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,45H,3-20,25-44H2,1-2H3,(H2,50,51,52)/b23-21-,24-22-/t45-/m1/s1
InChIKey
JEVFZJVQQUZSMY-JETGJAJJSA-N
Compound name
[(2R)-2-[(Z)-docos-11-enoyl]oxy-3-phosphonooxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.6295 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.63678 296.1
[M+Na]+ 835.61872 296.4
[M-H]- 811.62222 282.8
[M+NH4]+ 830.66332 300.4
[M+K]+ 851.59266 301.8
[M+H-H2O]+ 795.62676 285.7
[M+HCOO]- 857.62770 295.2
[M+CH3COO]- 871.64335 297.3
[M+Na-2H]- 833.60417 272.3
[M]+ 812.62895 295.0
[M]- 812.63005 295.0
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.