CID 129626793

2-(prostaglandin g2)-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C25H44NO11P
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)OO2)OO
InChI
InChI=1S/C25H44NO11P/c1-2-3-6-9-19(35-29)12-13-22-21(23-16-24(22)37-36-23)10-7-4-5-8-11-25(28)34-20(17-27)18-33-38(30,31)32-15-14-26/h4,7,12-13,19-24,27,29H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1
InChIKey
GARJYNYOLGHMOP-GONZANLZSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.2652 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.27248 237.5
[M+Na]+ 588.25442 239.5
[M-H]- 564.25792 231.2
[M+NH4]+ 583.29902 234.2
[M+K]+ 604.22836 234.4
[M+H-H2O]+ 548.26246 229.9
[M+HCOO]- 610.26340 246.4
[M+CH3COO]- 624.27905 247.6
[M+Na-2H]- 586.23987 231.3
[M]+ 565.26465 226.0
[M]- 565.26575 226.0
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.