CID 165368683

Chebi:193109

Structural Information

Molecular Formula
C9H15NO5
SMILES
CC(C)(CC[C@@H](C(=O)O)N)C(=O)C(=O)O
InChI
InChI=1S/C9H15NO5/c1-9(2,6(11)8(14)15)4-3-5(10)7(12)13/h5H,3-4,10H2,1-2H3,(H,12,13)(H,14,15)/t5-/m0/s1
InChIKey
AEFLBEFDGSFJEE-YFKPBYRVSA-N
Compound name
(6S)-6-amino-3,3-dimethyl-2-oxoheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.09502 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.10230 147.3
[M+Na]+ 240.08424 151.6
[M-H]- 216.08774 144.1
[M+NH4]+ 235.12884 163.3
[M+K]+ 256.05818 151.7
[M+H-H2O]+ 200.09228 142.6
[M+HCOO]- 262.09322 163.7
[M+CH3COO]- 276.10887 186.9
[M+Na-2H]- 238.06969 147.0
[M]+ 217.09447 146.0
[M]- 217.09557 146.0
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.