CID 129626688

2-(prostaglandin e2)-sn-glycero-3-phosphoethanolamine

Structural Information

Molecular Formula
C25H44NO10P
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)(O)OCCN)O)O
InChI
InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23(29)16-24(22)30)10-7-4-5-8-11-25(31)36-20(17-27)18-35-37(32,33)34-15-14-26/h4,7,12-13,19-22,24,27-28,30H,2-3,5-6,8-11,14-18,26H2,1H3,(H,32,33)/b7-4-,13-12+/t19-,20+,21+,22+,24+/m0/s1
InChIKey
MDIBHDWHCLLWJU-FLOWIMSISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

549.27026 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.27754 224.4
[M+Na]+ 572.25948 229.0
[M-H]- 548.26298 223.9
[M+NH4]+ 567.30408 225.2
[M+K]+ 588.23342 221.9
[M+H-H2O]+ 532.26752 213.8
[M+HCOO]- 594.26846 230.9
[M+CH3COO]- 608.28411 244.0
[M+Na-2H]- 570.24493 207.2
[M]+ 549.26971 217.2
[M]- 549.27081 217.2
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.