CID 52927424

Pg(p-20:0/22:2(13z,16z))

Structural Information

Molecular Formula
C48H91O9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H91O9P/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/h11,13,17,19,39,41,46-47,49-50H,3-10,12,14-16,18,20-38,40,42-45H2,1-2H3,(H,52,53)/b13-11-,19-17-,41-39-/t46-,47+/m0/s1
InChIKey
QMQNELYYLPVINC-FJFKHDBWSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

842.6401 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.64738 301.0
[M+Na]+ 865.62932 299.4
[M-H]- 841.63282 287.5
[M+NH4]+ 860.67392 303.7
[M+K]+ 881.60326 305.3
[M+H-H2O]+ 825.63736 289.3
[M+HCOO]- 887.63830 297.9
[M+CH3COO]- 901.65395 299.3
[M+Na-2H]- 863.61477 275.6
[M]+ 842.63955 299.4
[M]- 842.64065 299.4
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

patents stripe