CID 123749

Pyrenelecithin

Structural Information

Molecular Formula
C50H77NO8P
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI
InChI=1S/C50H76NO8P/c1-5-6-7-8-9-10-11-12-13-14-17-20-23-29-47(52)56-39-45(40-58-60(54,55)57-38-37-51(2,3)4)59-48(53)30-24-21-18-15-16-19-22-26-41-31-32-44-34-33-42-27-25-28-43-35-36-46(41)50(44)49(42)43/h25,27-28,31-36,45H,5-24,26,29-30,37-40H2,1-4H3/p+1
InChIKey
ZZLOWUUVDRBGKM-UHFFFAOYSA-O
Compound name
2-[[3-hexadecanoyloxy-2-(10-pyren-1-yldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

24
Patents

850.5387 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.54598 298.9
[M+Na]+ 873.52792 301.8
[M+NH4]+ 868.57252 271.8
[M+K]+ 889.50186 304.9
[M-H]- 849.53142 258.0
[M+Na-2H]- 871.51337 287.5
[M]+ 850.53815 299.5
[M]- 850.53925 299.5
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.