CID 9546831

Pe(20:0/18:0)

Structural Information

Molecular Formula
C43H86NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C43H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h41H,3-40,44H2,1-2H3,(H,47,48)/t41-/m1/s1
InChIKey
BTLAVGLEJZTZIF-VQJSHJPSSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

775.60913 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.61641 290.6
[M+Na]+ 798.59835 292.2
[M-H]- 774.60185 279.4
[M+NH4]+ 793.64295 294.6
[M+K]+ 814.57229 295.5
[M+H-H2O]+ 758.60639 280.1
[M+HCOO]- 820.60733 288.4
[M+CH3COO]- 834.62298 296.1
[M+Na-2H]- 796.58380 267.5
[M]+ 775.60858 287.5
[M]- 775.60968 287.5
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.