CID 131823184

Pgp(a-13:0/i-24:0)

Structural Information

Molecular Formula
C43H86O13P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C43H86O13P2/c1-5-39(4)31-27-23-20-21-24-28-32-42(45)52-36-41(37-55-58(50,51)54-35-40(44)34-53-57(47,48)49)56-43(46)33-29-25-19-17-15-13-11-9-7-6-8-10-12-14-16-18-22-26-30-38(2)3/h38-41,44H,5-37H2,1-4H3,(H,50,51)(H2,47,48,49)/t39?,40-,41+/m0/s1
InChIKey
DMYHJZLEBCGJRF-XRCKYFATSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

872.5544 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.56168 298.9
[M+Na]+ 895.54362 298.1
[M+NH4]+ 890.58822 308.4
[M+K]+ 911.51756 301.1
[M-H]- 871.54712 292.8
[M+Na-2H]- 893.52907 297.6
[M]+ 872.55385 298.7
[M]- 872.55495 298.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.