CID 52926958

Pg(21:0/20:1(11z))

Structural Information

Molecular Formula
C47H91O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C47H91O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,44-45,48-49H,3-17,19,21-43H2,1-2H3,(H,52,53)/b20-18-/t44-,45+/m0/s1
InChIKey
ABPKDINNULGTNI-ZFHFVMHRSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.635 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.64228 304.2
[M+Na]+ 869.62422 302.2
[M-H]- 845.62772 292.4
[M+NH4]+ 864.66882 308.9
[M+K]+ 885.59816 308.5
[M+H-H2O]+ 829.63226 293.3
[M+HCOO]- 891.63320 298.0
[M+CH3COO]- 905.64885 299.8
[M+Na-2H]- 867.60967 278.8
[M]+ 846.63445 303.9
[M]- 846.63555 303.9
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.