CID 440894

(2s,4s)-4-amino-2-hydroxy-2-methylpentanedioic acid

Structural Information

Molecular Formula
C6H11NO5
SMILES
C[C@](C[C@@H](C(=O)O)N)(C(=O)O)O
InChI
InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,6-/m0/s1
InChIKey
ONTAOGAXMOTXQW-DZSWIPIPSA-N
Compound name
(2S,4S)-4-amino-2-hydroxy-2-methylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

222
Patents

177.06372 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.070996 136.1
[M+Na]+ 200.052938 141.2
[M-H]- 176.056444 131.8
[M+NH4]+ 195.097543 153.1
[M+K]+ 216.026878 141.0
[M+H-H2O]+ 160.060980 131.8
[M+HCOO]- 222.061921 152.7
[M+CH3COO]- 236.077571 175.5
[M+Na-2H]- 198.038386 137.8
[M]+ 177.06317142 133.1
[M]- 177.06426858 133.1
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