CID 52926987

Pg(22:0/22:1(11z))

Structural Information

Molecular Formula
C50H97O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C50H97O10P/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/h22,24,47-48,51-52H,3-21,23,25-46H2,1-2H3,(H,55,56)/b24-22-/t47-,48+/m0/s1
InChIKey
ULPGCQLRNVBUIY-WXTHAUOQSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-docos-11-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.68195 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.68923 313.4
[M+Na]+ 911.67117 310.9
[M-H]- 887.67467 300.4
[M+NH4]+ 906.71577 318.1
[M+K]+ 927.64511 318.4
[M+H-H2O]+ 871.67921 302.2
[M+HCOO]- 933.68015 306.1
[M+CH3COO]- 947.69580 307.3
[M+Na-2H]- 909.65662 286.9
[M]+ 888.68140 313.6
[M]- 888.68250 313.6
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.