CID 131708361

Chebi:138663

Structural Information

Molecular Formula
C57H110NO8P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/b28-26-,51-47-/t55-/m1/s1
InChIKey
UQKONGBTZFNBQX-SFVTZJANSA-N
Compound name
[(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

967.79694 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.80422 333.5
[M+Na]+ 990.78616 334.1
[M-H]- 966.78966 319.1
[M+NH4]+ 985.83076 339.2
[M+K]+ 1006.7601 342.6
[M+H-H2O]+ 950.79420 322.4
[M+HCOO]- 1012.7951 328.6
[M+CH3COO]- 1026.8108 329.4
[M+Na-2H]- 988.77161 306.3
[M]+ 967.79639 333.0
[M]- 967.79749 333.0
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.