CID 52925025

Pe(o-20:0/22:0)

Structural Information

Molecular Formula
C47H96NO7P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C47H96NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h46H,3-45,48H2,1-2H3,(H,50,51)/t46-/m1/s1
InChIKey
ATESAYJSNZPXMJ-YACUFSJGSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.69244 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.69972 302.8
[M+Na]+ 840.68166 303.1
[M-H]- 816.68516 287.0
[M+NH4]+ 835.72626 304.1
[M+K]+ 856.65560 308.2
[M+H-H2O]+ 800.68970 291.1
[M+HCOO]- 862.69064 300.8
[M+CH3COO]- 876.70629 305.5
[M+Na-2H]- 838.66711 277.4
[M]+ 817.69189 299.3
[M]- 817.69299 299.3
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.