CID 15151925

116601-09-3

Structural Information

Molecular Formula
C7H12O6
SMILES
CC(C)OC(=O)[C@@H]([C@H](C(=O)O)O)O
InChI
InChI=1S/C7H12O6/c1-3(2)13-7(12)5(9)4(8)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t4-,5-/m1/s1
InChIKey
SSZYZSRPAKZEIB-RFZPGFLSSA-N
Compound name
(2R,3R)-2,3-dihydroxy-4-oxo-4-propan-2-yloxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

192.06339 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.070666 139.6
[M+Na]+ 215.052608 144.4
[M-H]- 191.056114 135.7
[M+NH4]+ 210.097213 156.4
[M+K]+ 231.026548 145.5
[M+H-H2O]+ 175.060650 135.0
[M+HCOO]- 237.061591 155.4
[M+CH3COO]- 251.077241 177.1
[M+Na-2H]- 213.038056 138.4
[M]+ 192.06284142 139.5
[M]- 192.06393858 139.5
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.