CID 52928312

Pi(18:0/14:0)

Structural Information

Molecular Formula
C41H79O13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(42)51-31-33(53-35(43)30-28-26-24-22-19-14-12-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36?,37-,38?,39?,40?,41?/m1/s1
InChIKey
XPPHKZJSMNHRDK-CSRWQWPHSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.5258 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.53308 292.9
[M+Na]+ 833.51502 286.9
[M-H]- 809.51852 284.8
[M+NH4]+ 828.55962 291.9
[M+K]+ 849.48896 289.9
[M+H-H2O]+ 793.52306 279.0
[M+HCOO]- 855.52400 291.6
[M+CH3COO]- 869.53965 290.3
[M+Na-2H]- 831.50047 265.7
[M]+ 810.52525 289.3
[M]- 810.52635 289.3
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.