CID 53480134

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

Structural Information

Molecular Formula
C41H76O16P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C41H76O16P2/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/h13-16,33,36-41,44-47H,3-12,17-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b15-13-,16-14-/t33-,36?,37?,38?,39?,40-,41+/m1/s1
InChIKey
DEQQATKVNVJGLU-GDQVUODMSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

886.4609 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.46818 306.6
[M+Na]+ 909.45012 298.4
[M-H]- 885.45362 303.1
[M+NH4]+ 904.49472 307.9
[M+K]+ 925.42406 300.5
[M+H-H2O]+ 869.45816 283.2
[M+HCOO]- 931.45910 305.7
[M+CH3COO]- 945.47475 298.3
[M+Na-2H]- 907.43557 276.2
[M]+ 886.46035 306.2
[M]- 886.46145 306.2
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.