CID 52924736

Pe(22:0/21:0)

Structural Information

Molecular Formula
C48H96NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49)57-48(51)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h46H,3-45,49H2,1-2H3,(H,52,53)/t46-/m1/s1
InChIKey
QABSUUYQOPEHSL-YACUFSJGSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.6874 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.69468 306.2
[M+Na]+ 868.67662 306.9
[M-H]- 844.68012 293.0
[M+NH4]+ 863.72122 310.2
[M+K]+ 884.65056 312.3
[M+H-H2O]+ 828.68466 295.2
[M+HCOO]- 890.68560 302.1
[M+CH3COO]- 904.70125 308.9
[M+Na-2H]- 866.66207 281.2
[M]+ 845.68685 303.6
[M]- 845.68795 303.6
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.