CID 49859651

Pgp(36:0)

Structural Information

Molecular Formula
C42H84O13P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)/t39-,40+/m0/s1
InChIKey
UZNYMWWMHBZMLI-IOLBBIBUSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

858.5387 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.54598 308.0
[M+Na]+ 881.52792 302.8
[M-H]- 857.53142 300.5
[M+NH4]+ 876.57252 314.2
[M+K]+ 897.50186 307.4
[M+H-H2O]+ 841.53596 287.8
[M+HCOO]- 903.53690 302.0
[M+CH3COO]- 917.55255 297.0
[M+Na-2H]- 879.51337 279.7
[M]+ 858.53815 309.9
[M]- 858.53925 309.9
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.