CID 53479872

Gpetn(22:1/22:0)

Structural Information

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

2D Structure

compound 2d structure
3
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 307.4
[M+Na]+ 880.67662 309.7
[M+NH4]+ 875.72122 311.9
[M+K]+ 896.65056 311.9
[M-H]- 856.68012 294.5
[M+Na-2H]- 878.66207 304.0
[M]+ 857.68685 305.4
[M]- 857.68795 305.4
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.