CID 95883

31137-74-3

Structural Information

Molecular Formula
C6H11NO4
SMILES
C[C@H](C[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1
InChIKey
KRKRAOXTGDJWNI-DMTCNVIQSA-N
Compound name
(2S,4R)-2-amino-4-methylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

61
References

350
Patents

161.0688 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.07608 134.6
[M+Na]+ 184.05802 139.6
[M-H]- 160.06152 131.6
[M+NH4]+ 179.10262 152.8
[M+K]+ 200.03196 139.8
[M+H-H2O]+ 144.06606 129.7
[M+HCOO]- 206.06700 153.0
[M+CH3COO]- 220.08265 176.3
[M+Na-2H]- 182.04347 134.5
[M]+ 161.06825 131.8
[M]- 161.06935 131.8
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