CID 52926508

Pg(17:0/21:0)

Structural Information

Molecular Formula
C44H87O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C44H87O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h41-42,45-46H,3-40H2,1-2H3,(H,49,50)/t41-,42+/m0/s1
InChIKey
HRIUOHXLFSYLLE-ACEXITHZSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.6037 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.61098 297.1
[M+Na]+ 829.59292 295.1
[M-H]- 805.59642 285.6
[M+NH4]+ 824.63752 301.6
[M+K]+ 845.56686 300.5
[M+H-H2O]+ 789.60096 286.4
[M+HCOO]- 851.60190 291.2
[M+CH3COO]- 865.61755 293.3
[M+Na-2H]- 827.57837 272.4
[M]+ 806.60315 296.6
[M]- 806.60425 296.6
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.