CID 52927208

Pg(22:0/20:1(11z))

Structural Information

Molecular Formula
C48H93O10P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C48H93O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20,45-46,49-50H,3-17,19,21-44H2,1-2H3,(H,53,54)/b20-18-/t45-,46+/m0/s1
InChIKey
BHAFFWVEOULGON-PVAJRTNESA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.65063 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.65791 307.3
[M+Na]+ 883.63985 305.2
[M-H]- 859.64335 295.1
[M+NH4]+ 878.68445 312.0
[M+K]+ 899.61379 311.8
[M+H-H2O]+ 843.64789 296.3
[M+HCOO]- 905.64883 300.7
[M+CH3COO]- 919.66448 302.3
[M+Na-2H]- 881.62530 281.6
[M]+ 860.65008 307.1
[M]- 860.65118 307.1
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.