CID 33537

Refchem:1089823

Structural Information

Molecular Formula
C8H12O5
SMILES
C[C@@H]1C(=O)O[C@@]([C@]1(C)O)(C)C(=O)O
InChI
InChI=1S/C8H12O5/c1-4-5(9)13-8(3,6(10)11)7(4,2)12/h4,12H,1-3H3,(H,10,11)/t4-,7-,8+/m1/s1
InChIKey
YTEPYGBARSCSMX-VXFFBNABSA-N
Compound name
(2R,3R,4S)-3-hydroxy-2,3,4-trimethyl-5-oxooxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

188.06847 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.075746 132.2
[M+Na]+ 211.057688 141.7
[M-H]- 187.061194 134.8
[M+NH4]+ 206.102293 155.4
[M+K]+ 227.031628 142.0
[M+H-H2O]+ 171.065730 130.7
[M+HCOO]- 233.066671 151.3
[M+CH3COO]- 247.082321 176.5
[M+Na-2H]- 209.043136 137.2
[M]+ 188.06792142 133.8
[M]- 188.06901858 133.8
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

patents stripe