CID 131820055

Pe-nme(15:0/15:0)

Structural Information

Molecular Formula
C36H72NO8P
SMILES
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C36H72NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37-3)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34,37H,4-33H2,1-3H3,(H,40,41)
InChIKey
XQYKDUJRWUXODI-UHFFFAOYSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

677.4996 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.50688 273.0
[M+Na]+ 700.48882 275.9
[M-H]- 676.49232 264.8
[M+NH4]+ 695.53342 278.1
[M+K]+ 716.46276 276.6
[M+H-H2O]+ 660.49686 263.6
[M+HCOO]- 722.49780 274.2
[M+CH3COO]- 736.51345 278.0
[M+Na-2H]- 698.47427 252.5
[M]+ 677.49905 270.2
[M]- 677.50015 270.2
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.