CID 49866902

Ns00072795

Structural Information

Molecular Formula
C39H75O10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC
InChI
InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/t34-,35+,36-,37-/m1/s1
InChIKey
JWIOKCJPLNKYBQ-LADGJGSJSA-N
Compound name
[(2R)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-[(1S,2R)-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.50977 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.51705 278.2
[M+Na]+ 757.49899 278.7
[M-H]- 733.50249 268.5
[M+NH4]+ 752.54359 282.9
[M+K]+ 773.47293 280.6
[M+H-H2O]+ 717.50703 269.4
[M+HCOO]- 779.50797 277.7
[M+CH3COO]- 793.52362 279.4
[M+Na-2H]- 755.48444 257.6
[M]+ 734.50922 283.0
[M]- 734.51032 283.0
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.