CID 10845347

(2s,3r)-2-hydroxy-3-isobutylsuccinic acid

Structural Information

Molecular Formula
C8H14O5
SMILES
CC(C)C[C@H]([C@@H](C(=O)O)O)C(=O)O
InChI
InChI=1S/C8H14O5/c1-4(2)3-5(7(10)11)6(9)8(12)13/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)/t5-,6+/m1/s1
InChIKey
JTQSCAHKZKQYOM-RITPCOANSA-N
Compound name
(2S,3R)-2-hydroxy-3-(2-methylpropyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

190.08412 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.09140 141.8
[M+Na]+ 213.07334 146.2
[M-H]- 189.07684 137.7
[M+NH4]+ 208.11794 158.7
[M+K]+ 229.04728 146.5
[M+H-H2O]+ 173.08138 137.3
[M+HCOO]- 235.08232 157.0
[M+CH3COO]- 249.09797 178.5
[M+Na-2H]- 211.05879 140.0
[M]+ 190.08357 140.7
[M]- 190.08467 140.7
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