CID 440395

Diethyl (2r,3r)-2-methyl-3-hydroxysuccinate

Structural Information

Molecular Formula
C9H16O5
SMILES
CCOC(=O)[C@H](C)[C@H](C(=O)OCC)O
InChI
InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1
InChIKey
UNVUFOXAXGOVFT-RNFRBKRXSA-N
Compound name
diethyl (2R,3R)-2-hydroxy-3-methylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

204.09978 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10706 145.4
[M+Na]+ 227.08900 150.7
[M-H]- 203.09250 144.1
[M+NH4]+ 222.13360 163.6
[M+K]+ 243.06294 151.9
[M+H-H2O]+ 187.09704 140.4
[M+HCOO]- 249.09798 164.4
[M+CH3COO]- 263.11363 184.0
[M+Na-2H]- 225.07445 145.5
[M]+ 204.09923 149.1
[M]- 204.10033 149.1
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