CID 447407

(s)-atpa

Structural Information

Molecular Formula
C10H16N2O4
SMILES
CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKey
PIXJURSCCVBKRF-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

70
References

417
Patents

228.11101 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.118286 151.0
[M+Na]+ 251.100228 158.2
[M-H]- 227.103734 151.4
[M+NH4]+ 246.144833 166.6
[M+K]+ 267.074168 157.2
[M+H-H2O]+ 211.108270 145.5
[M+HCOO]- 273.109211 168.7
[M+CH3COO]- 287.124861 187.0
[M+Na-2H]- 249.085676 152.8
[M]+ 228.11046142 150.8
[M]- 228.11155858 150.8
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