CID 52928391

Pi(16:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C41H75O13P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C41H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36-41,44-48H,3-12,17-32H2,1-2H3,(H,49,50)/b15-13-,16-14-/t33-,36?,37-,38?,39?,40?,41?/m1/s1
InChIKey
HBPXEBWVNAJRCA-LYRXPCDISA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

806.4945 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.50178 288.1
[M+Na]+ 829.48372 283.4
[M-H]- 805.48722 281.7
[M+NH4]+ 824.52832 287.8
[M+K]+ 845.45766 285.4
[M+H-H2O]+ 789.49176 274.4
[M+HCOO]- 851.49270 288.6
[M+CH3COO]- 865.50835 288.3
[M+Na-2H]- 827.46917 262.1
[M]+ 806.49395 284.1
[M]- 806.49505 284.1
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.