CID 5462261

3-isopropylmalate

Structural Information

Molecular Formula
C7H12O5
SMILES
CC(C)[C@@H]([C@H](C(=O)O)O)C(=O)O
InChI
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5+/m0/s1
InChIKey
RNQHMTFBUSSBJQ-CRCLSJGQSA-N
Compound name
(2R,3S)-2-hydroxy-3-propan-2-ylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

131
References

1632
Patents

176.06847 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07575 137.1
[M+Na]+ 199.05769 141.9
[M-H]- 175.06119 133.2
[M+NH4]+ 194.10229 154.6
[M+K]+ 215.03163 142.4
[M+H-H2O]+ 159.06573 132.8
[M+HCOO]- 221.06667 152.6
[M+CH3COO]- 235.08232 175.5
[M+Na-2H]- 197.04314 135.8
[M]+ 176.06792 135.6
[M]- 176.06902 135.6
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