CID 52927425

Pg(p-20:0/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C48H87O9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H87O9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23-24,28,30,39,41,46-47,49-50H,3-10,12,14-16,18,20-22,25-27,29,31-38,40,42-45H2,1-2H3,(H,52,53)/b13-11-,19-17-,24-23-,30-28-,41-39-/t46-,47+/m0/s1
InChIKey
MCQSALBYUPCTCS-JKHRYGLTSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.60876 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.61604 296.7
[M+Na]+ 861.59798 296.4
[M-H]- 837.60148 284.9
[M+NH4]+ 856.64258 300.0
[M+K]+ 877.57192 301.3
[M+H-H2O]+ 821.60602 285.2
[M+HCOO]- 883.60696 295.3
[M+CH3COO]- 897.62261 297.1
[M+Na-2H]- 859.58343 272.4
[M]+ 838.60821 294.8
[M]- 838.60931 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.