CID 52927363

Pg(p-16:0/21:0)

Structural Information

Molecular Formula
C43H85O9P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C43H85O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-43(46)52-42(40-51-53(47,48)50-38-41(45)37-44)39-49-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h34,36,41-42,44-45H,3-33,35,37-40H2,1-2H3,(H,47,48)/b36-34-/t41-,42+/m0/s1
InChIKey
ABOVPMQVKZLZMB-BNRCPQLSSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.59314 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.60042 289.9
[M+Na]+ 799.58236 288.0
[M-H]- 775.58586 276.6
[M+NH4]+ 794.62696 292.0
[M+K]+ 815.55630 292.7
[M+H-H2O]+ 759.59040 278.6
[M+HCOO]- 821.59134 287.0
[M+CH3COO]- 835.60699 288.6
[M+Na-2H]- 797.56781 265.4
[M]+ 776.59259 288.1
[M]- 776.59369 288.1
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.