CID 129626775

Chebi:138220

Structural Information

Molecular Formula
C55H108NO9P
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C55H108NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52H,4-51H2,1-3H3,(H,56,57)(H,60,61)/t52-/m1/s1
InChIKey
WWFQTGZIKSHZIJ-OIVUAWODSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

957.7762 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.78348 333.2
[M+Na]+ 980.76542 333.5
[M-H]- 956.76892 320.8
[M+NH4]+ 975.81002 340.9
[M+K]+ 996.73936 342.0
[M+H-H2O]+ 940.77346 322.9
[M+HCOO]- 1002.7744 325.5
[M+CH3COO]- 1016.7901 327.2
[M+Na-2H]- 978.75087 306.3
[M]+ 957.77565 333.8
[M]- 957.77675 333.8
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.