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

61
Patents

190.08412 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.091396 141.8
[M+Na]+ 213.073338 146.2
[M-H]- 189.076844 137.7
[M+NH4]+ 208.117943 158.7
[M+K]+ 229.047278 146.5
[M+H-H2O]+ 173.081380 137.3
[M+HCOO]- 235.082321 157.0
[M+CH3COO]- 249.097971 178.5
[M+Na-2H]- 211.058786 140.0
[M]+ 190.08357142 140.7
[M]- 190.08466858 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