CID 53480135

Pip(16:1(9z)/18:0)

Structural Information

Molecular Formula
C41H78O16P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O
InChI
InChI=1S/C41H78O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h13,15,33,36-41,44-47H,3-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13-/t33-,36?,37?,38?,39?,40-,41+/m1/s1
InChIKey
QNYMBSGYJKWSEC-XLKALSDESA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

888.4765 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.48378 308.8
[M+Na]+ 911.46572 299.9
[M-H]- 887.46922 304.4
[M+NH4]+ 906.51032 309.7
[M+K]+ 927.43966 302.5
[M+H-H2O]+ 871.47376 285.3
[M+HCOO]- 933.47470 307.0
[M+CH3COO]- 947.49035 299.3
[M+Na-2H]- 909.45117 277.8
[M]+ 888.47595 308.6
[M]- 888.47705 308.6
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.