CID 9546987

Pe(20:0/24:1)

Structural Information

Molecular Formula
C49H96NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50)45-55-48(51)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,47H,3-16,18,20-46,50H2,1-2H3,(H,53,54)/b19-17-/t47-/m1/s1
InChIKey
OSNXATCNDQLOEM-YMTWRDBNSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

857.6874 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.69468 306.9
[M+Na]+ 880.67662 308.1
[M-H]- 856.68012 294.2
[M+NH4]+ 875.72122 311.2
[M+K]+ 896.65056 313.5
[M+H-H2O]+ 840.68466 295.9
[M+HCOO]- 902.68560 303.4
[M+CH3COO]- 916.70125 310.3
[M+Na-2H]- 878.66207 282.1
[M]+ 857.68685 304.3
[M]- 857.68795 304.3
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.