CID 52924714

Pe(21:0/22:1(11z))

Structural Information

Molecular Formula
C48H94NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C48H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49)44-54-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,46H,3-20,22,24-45,49H2,1-2H3,(H,52,53)/b23-21-/t46-/m1/s1
InChIKey
QWSQHFHEQDLSSR-CRPILRSJSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

843.6717 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.67898 303.9
[M+Na]+ 866.66092 305.2
[M-H]- 842.66442 291.6
[M+NH4]+ 861.70552 308.2
[M+K]+ 882.63486 310.2
[M+H-H2O]+ 826.66896 293.0
[M+HCOO]- 888.66990 300.7
[M+CH3COO]- 902.68555 307.8
[M+Na-2H]- 864.64637 279.4
[M]+ 843.67115 301.2
[M]- 843.67225 301.2
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.