CID 5313330

1-stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C42H85NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1
InChIKey
BYSIMVBIJVBVPA-RRHRGVEJSA-O
Compound name
2-[[(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

793
Patents

762.60126 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.60854 288.3
[M+Na]+ 785.59048 290.3
[M+NH4]+ 780.63508 265.1
[M+K]+ 801.56442 294.8
[M-H]- 761.59398 282.3
[M+Na-2H]- 783.57593 275.6
[M]+ 762.60071 288.0
[M]- 762.60181 288.0
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

patents stripe