CID 131821097

Pe-nme2(18:0/16:0)

Structural Information

Molecular Formula
C41H82NO8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C41H82NO8P/c1-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-24-21-18-16-14-12-10-8-6-2/h39H,5-38H2,1-4H3,(H,45,46)
InChIKey
PVFCDVAGWYVJDL-UHFFFAOYSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

747.5778 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.58508 290.8
[M+Na]+ 770.56702 294.4
[M-H]- 746.57052 282.8
[M+NH4]+ 765.61162 299.8
[M+K]+ 786.54096 297.7
[M+H-H2O]+ 730.57506 282.8
[M+HCOO]- 792.57600 289.4
[M+CH3COO]- 806.59165 294.0
[M+Na-2H]- 768.55247 269.7
[M]+ 747.57725 290.0
[M]- 747.57835 290.0
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

No patent data available for this compound.