CID 52928334

Pi(16:0/16:1(9z))

Structural Information

Molecular Formula
C41H77O13P
SMILES
CCCCCCCCCCCCCCCC(=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/C41H77O13P/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/h14,16,33,36-41,44-48H,3-13,15,17-32H2,1-2H3,(H,49,50)/b16-14-/t33-,36?,37-,38?,39?,40?,41?/m1/s1
InChIKey
QAWXBJDYTIBLRK-JEHNQGNYSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.5102 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.51748 290.5
[M+Na]+ 831.49942 285.1
[M-H]- 807.50292 283.2
[M+NH4]+ 826.54402 289.8
[M+K]+ 847.47336 287.6
[M+H-H2O]+ 791.50746 276.7
[M+HCOO]- 853.50840 290.0
[M+CH3COO]- 867.52405 289.3
[M+Na-2H]- 829.48487 263.9
[M]+ 808.50965 286.7
[M]- 808.51075 286.7
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.