CID 5280523

(2s)-2-isopropylmalate

Structural Information

Molecular Formula
C7H12O5
SMILES
CC(C)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1
InChIKey
BITYXLXUCSKTJS-ZETCQYMHSA-N
Compound name
(2S)-2-hydroxy-2-propan-2-ylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

126
References

2158
Patents

176.06847 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07575 136.8
[M+Na]+ 199.05769 142.8
[M+NH4]+ 194.10229 140.8
[M+K]+ 215.03163 142.9
[M-H]- 175.06119 131.3
[M+Na-2H]- 197.04314 136.1
[M]+ 176.06792 135.4
[M]- 176.06902 135.4
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