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]+ 218.102296 147.3
[M+Na]+ 240.084238 151.6
[M-H]- 216.087744 144.1
[M+NH4]+ 235.128843 163.3
[M+K]+ 256.058178 151.7
[M+H-H2O]+ 200.092280 142.6
[M+HCOO]- 262.093221 163.7
[M+CH3COO]- 276.108871 186.9
[M+Na-2H]- 238.069686 147.0
[M]+ 217.09447142 146.0
[M]- 217.09556858 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.