CID 52927433

Pg(p-20:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C48H83O9P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C48H83O9P/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/h5,7,11,13,17,19,23-24,28,30,34,36,39,41,46-47,49-50H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-38,40,42-45H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-,41-39-/t46-,47+/m0/s1
InChIKey
MSIBTFACYQMLAF-ASAQPUDXSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

834.57745 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.58473 292.8
[M+Na]+ 857.56667 293.8
[M-H]- 833.57017 282.7
[M+NH4]+ 852.61127 296.8
[M+K]+ 873.54061 297.7
[M+H-H2O]+ 817.57471 281.4
[M+HCOO]- 879.57565 293.2
[M+CH3COO]- 893.59130 294.9
[M+Na-2H]- 855.55212 269.6
[M]+ 834.57690 290.5
[M]- 834.57800 290.5
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