CID 131823168

Pgp(a-13:0/18:2(9z,11z))

Structural Information

Molecular Formula
C37H70O13P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C37H70O13P2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-37(40)50-35(32-49-52(44,45)48-30-34(38)29-47-51(41,42)43)31-46-36(39)27-24-21-19-18-20-23-26-33(3)5-2/h10-13,33-35,38H,4-9,14-32H2,1-3H3,(H,44,45)(H2,41,42,43)/b11-10-,13-12-/t33?,34-,35+/m0/s1
InChIKey
OVYMGXCIMPPNJU-FVQFVYKESA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

784.42914 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.43642 287.7
[M+Na]+ 807.41836 285.0
[M-H]- 783.42186 285.2
[M+NH4]+ 802.46296 296.1
[M+K]+ 823.39230 287.2
[M+H-H2O]+ 767.42640 268.6
[M+HCOO]- 829.42734 282.9
[M+CH3COO]- 843.44299 282.6
[M+Na-2H]- 805.40381 262.9
[M]+ 784.42859 288.7
[M]- 784.42969 288.7
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.