CID 131823106

Pgp(20:1(11z)/18:2(9z,12z))

Structural Information

Molecular Formula
C44H82O13P2
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H82O13P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-43(46)53-39-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)57-44(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,41-42,45H,3-11,13,15-16,20,22-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b14-12-,19-17-,21-18-/t41-,42+/m0/s1
InChIKey
WCGCOZAEPROHPQ-WTDVCLANSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

880.5231 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.53038 308.2
[M+Na]+ 903.51232 304.5
[M-H]- 879.51582 302.5
[M+NH4]+ 898.55692 315.3
[M+K]+ 919.48626 308.6
[M+H-H2O]+ 863.52036 288.1
[M+HCOO]- 925.52130 304.0
[M+CH3COO]- 939.53695 298.6
[M+Na-2H]- 901.49777 280.7
[M]+ 880.52255 310.0
[M]- 880.52365 310.0
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.