CID 131823202

Pgp(i-12:0/i-24:0)

Structural Information

Molecular Formula
C42H84O13P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C42H84O13P2/c1-37(2)29-25-21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-24-28-32-42(45)55-40(35-51-41(44)31-27-23-20-19-22-26-30-38(3)4)36-54-57(49,50)53-34-39(43)33-52-56(46,47)48/h37-40,43H,5-36H2,1-4H3,(H,49,50)(H2,46,47,48)/t39-,40+/m0/s1
InChIKey
JWDCTDIXPKPOSN-IOLBBIBUSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

858.5387 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.54598 307.5
[M+Na]+ 881.52792 303.3
[M-H]- 857.53142 302.9
[M+NH4]+ 876.57252 316.8
[M+K]+ 897.50186 309.0
[M+H-H2O]+ 841.53596 288.5
[M+HCOO]- 903.53690 296.7
[M+CH3COO]- 917.55255 298.0
[M+Na-2H]- 879.51337 280.5
[M]+ 858.53815 310.5
[M]- 858.53925 310.5
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.