CID 129626795

2-(prostaglandin h2)-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C25H44NO10P
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)O
InChI
InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23-16-24(22)36-35-23)10-7-4-5-8-11-25(29)34-20(17-27)18-33-37(30,31)32-15-14-26/h4,7,12-13,19-24,27-28H,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
JORBVYOHRWCTFB-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-hydroxyoct-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

549.27026 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.27754 237.4
[M+Na]+ 572.25948 233.5
[M-H]- 548.26298 232.7
[M+NH4]+ 567.30408 230.0
[M+K]+ 588.23342 233.9
[M+H-H2O]+ 532.26752 229.9
[M+HCOO]- 594.26846 243.0
[M+CH3COO]- 608.28411 245.4
[M+Na-2H]- 570.24493 230.4
[M]+ 549.26971 244.9
[M]- 549.27081 244.9
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.