CID 25200437

(2r,3s)-2,3-dimethylmalate(2-)

Structural Information

Molecular Formula
C6H10O5
SMILES
C[C@H](C(=O)O)[C@@](C)(C(=O)O)O
InChI
InChI=1S/C6H10O5/c1-3(4(7)8)6(2,11)5(9)10/h3,11H,1-2H3,(H,7,8)(H,9,10)/t3-,6+/m1/s1
InChIKey
WTIIULQJLZEHGZ-CVYQJGLWSA-N
Compound name
(2S,3S)-2-hydroxy-2,3-dimethylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

482
Patents

162.05283 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.060106 131.4
[M+Na]+ 185.042048 137.5
[M-H]- 161.045554 127.8
[M+NH4]+ 180.086653 149.7
[M+K]+ 201.015988 137.6
[M+H-H2O]+ 145.050090 127.9
[M+HCOO]- 207.051031 147.7
[M+CH3COO]- 221.066681 170.7
[M+Na-2H]- 183.027496 134.1
[M]+ 162.05228142 130.4
[M]- 162.05337858 130.4
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.