CID 52926962

Pg(21:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H83O10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-46(50)54-42-45(43-56-58(52,53)55-41-44(49)40-48)57-47(51)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,44-45,48-49H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-43H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-18-,27-25-,33-31-/t44-,45+/m0/s1
InChIKey
NMXJQPRPAWUORH-GHYJNOQJSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.5724 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.57968 295.8
[M+Na]+ 861.56162 296.3
[M-H]- 837.56512 287.4
[M+NH4]+ 856.60622 301.9
[M+K]+ 877.53556 300.7
[M+H-H2O]+ 821.56966 285.2
[M+HCOO]- 883.57060 293.1
[M+CH3COO]- 897.58625 295.5
[M+Na-2H]- 859.54707 272.6
[M]+ 838.57185 294.8
[M]- 838.57295 294.8
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.