CID 52924797

Pe(22:2(13z,16z)/21:0)

Structural Information

Molecular Formula
C48H92NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C48H92NO8P/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/h11,13,17,19,46H,3-10,12,14-16,18,20-45,49H2,1-2H3,(H,52,53)/b13-11-,19-17-/t46-/m1/s1
InChIKey
WYJBPPFKOMTHAJ-FWRQAFGQSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.65607 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.66335 301.7
[M+Na]+ 864.64529 303.6
[M-H]- 840.64879 290.2
[M+NH4]+ 859.68989 306.3
[M+K]+ 880.61923 308.1
[M+H-H2O]+ 824.65333 290.9
[M+HCOO]- 886.65427 299.4
[M+CH3COO]- 900.66992 306.7
[M+Na-2H]- 862.63074 277.8
[M]+ 841.65552 298.8
[M]- 841.65662 298.8
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.