CID 177909

Ascopyrone t

Structural Information

Molecular Formula
C6H10O5
SMILES
C1[C@H](OCC(C1=O)(O)O)CO
InChI
InChI=1S/C6H10O5/c7-2-4-1-5(8)6(9,10)3-11-4/h4,7,9-10H,1-3H2/t4-/m0/s1
InChIKey
AZTRKNAMMRCEQJ-BYPYZUCNSA-N
Compound name
(2S)-5,5-dihydroxy-2-(hydroxymethyl)oxan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

162.05283 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.06011 129.7
[M+Na]+ 185.04205 136.9
[M-H]- 161.04555 130.2
[M+NH4]+ 180.08665 149.1
[M+K]+ 201.01599 136.9
[M+H-H2O]+ 145.05009 126.1
[M+HCOO]- 207.05103 146.7
[M+CH3COO]- 221.06668 167.2
[M+Na-2H]- 183.02750 136.2
[M]+ 162.05228 127.1
[M]- 162.05338 127.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe