CID 3082638

1,2-ditricosanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C54H109NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C54H108NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h52H,6-51H2,1-5H3/p+1/t52-/m1/s1
InChIKey
XGMMADXONKETMF-OIVUAWODSA-O
Compound name
2-[[(2R)-2,3-di(tricosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

213
Patents

930.78906 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.79634 326.5
[M+Na]+ 953.77828 325.4
[M-H]- 929.78178 315.0
[M+NH4]+ 948.82288 334.3
[M+K]+ 969.75222 333.7
[M+H-H2O]+ 913.78632 310.4
[M+HCOO]- 975.78726 326.3
[M+CH3COO]- 989.80291 319.3
[M+Na-2H]- 951.76373 300.3
[M]+ 930.78851 326.4
[M]- 930.78961 326.4
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

patents stripe