CID 131821520

Pe-nme2(22:0/16:0)

Structural Information

Molecular Formula
C45H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C45H90NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3)4)54-45(48)38-36-34-32-30-28-25-18-16-14-12-10-8-6-2/h43H,5-42H2,1-4H3,(H,49,50)
InChIKey
WWXVDZONNKNWTJ-UHFFFAOYSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

803.6404 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.64768 303.6
[M+Na]+ 826.62962 306.5
[M-H]- 802.63312 294.1
[M+NH4]+ 821.67422 312.6
[M+K]+ 842.60356 311.5
[M+H-H2O]+ 786.63766 295.2
[M+HCOO]- 848.63860 300.6
[M+CH3COO]- 862.65425 304.4
[M+Na-2H]- 824.61507 281.0
[M]+ 803.63985 303.3
[M]- 803.64095 303.3
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.