CID 172407760

Pg ketone(1-)

Structural Information

Molecular Formula
C8H13O10P
SMILES
C([C@H](COP(=O)(O)OCC(=O)CO)OC=O)OC=O
InChI
InChI=1S/C8H13O10P/c9-1-7(12)2-17-19(13,14)18-4-8(16-6-11)3-15-5-10/h5-6,8-9H,1-4H2,(H,13,14)/t8-/m1/s1
InChIKey
XIJIJNQNVIWBKX-MRVPVSSYSA-N
Compound name
[(2R)-2-formyloxy-3-[hydroxy-(3-hydroxy-2-oxopropoxy)phosphoryl]oxypropyl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.02463 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03191 156.5
[M+Na]+ 323.01385 161.3
[M-H]- 299.01735 168.0
[M+NH4]+ 318.05845 172.6
[M+K]+ 338.98779 163.2
[M+H-H2O]+ 283.02189 148.5
[M+HCOO]- 345.02283 183.6
[M+CH3COO]- 359.03848 194.5
[M+Na-2H]- 320.99930 158.4
[M]+ 300.02408 167.1
[M]- 300.02518 167.1
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.