CID 52927047

Pg(22:2(13z,16z)/22:0)

Structural Information

Molecular Formula
C50H95O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C50H95O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,47-48,51-52H,3-10,12,14-16,18,20-46H2,1-2H3,(H,55,56)/b13-11-,19-17-/t47-,48+/m0/s1
InChIKey
SFEXFKIHDDKLCV-FHDQIAFXSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.66626 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.67354 311.1
[M+Na]+ 909.65548 309.3
[M-H]- 885.65898 299.0
[M+NH4]+ 904.70008 316.2
[M+K]+ 925.62942 316.3
[M+H-H2O]+ 869.66352 300.0
[M+HCOO]- 931.66446 304.7
[M+CH3COO]- 945.68011 306.3
[M+Na-2H]- 907.64093 285.2
[M]+ 886.66571 311.2
[M]- 886.66681 311.2
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.