CID 131823228

Pgp(i-14:0/i-16:0)

Structural Information

Molecular Formula
C36H72O13P2
SMILES
CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C36H72O13P2/c1-31(2)23-19-15-11-7-5-6-8-14-18-22-26-36(39)49-34(30-48-51(43,44)47-28-33(37)27-46-50(40,41)42)29-45-35(38)25-21-17-13-10-9-12-16-20-24-32(3)4/h31-34,37H,5-30H2,1-4H3,(H,43,44)(H2,40,41,42)/t33-,34+/m0/s1
InChIKey
SXWSTNHPMYJMCR-SZAHLOSFSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

774.4448 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.45208 288.2
[M+Na]+ 797.43402 285.0
[M-H]- 773.43752 285.9
[M+NH4]+ 792.47862 297.5
[M+K]+ 813.40796 288.2
[M+H-H2O]+ 757.44206 269.7
[M+HCOO]- 819.44300 279.8
[M+CH3COO]- 833.45865 283.0
[M+Na-2H]- 795.41947 263.5
[M]+ 774.44425 289.9
[M]- 774.44535 289.9
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.