CID 33537

2-furoic acid, tetrahydro-3-hydroxy-2,3,4-trimethyl-5-oxo-, (2r,3r,4r)-

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
1
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]+ 189.07575 132.2
[M+Na]+ 211.05769 141.7
[M-H]- 187.06119 134.8
[M+NH4]+ 206.10229 155.4
[M+K]+ 227.03163 142.0
[M+H-H2O]+ 171.06573 130.7
[M+HCOO]- 233.06667 151.3
[M+CH3COO]- 247.08232 176.5
[M+Na-2H]- 209.04314 137.2
[M]+ 188.06792 133.8
[M]- 188.06902 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