CID 52926486

Pg(16:1(9z)/21:0)

Structural Information

Molecular Formula
C43H83O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C43H83O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h14,16,40-41,44-45H,3-13,15,17-39H2,1-2H3,(H,48,49)/b16-14-/t40-,41+/m0/s1
InChIKey
SHNACAMTUIQGAZ-HLEWSJEYSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.5724 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.57968 291.6
[M+Na]+ 813.56162 290.4
[M-H]- 789.56512 281.3
[M+NH4]+ 808.60622 296.4
[M+K]+ 829.53556 294.9
[M+H-H2O]+ 773.56966 281.1
[M+HCOO]- 835.57060 287.0
[M+CH3COO]- 849.58625 289.6
[M+Na-2H]- 811.54707 267.8
[M]+ 790.57185 290.7
[M]- 790.57295 290.7
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.