CID 7016377

4125-93-3

Structural Information

Molecular Formula
C8H15NO4
SMILES
CC(C)(C)OC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1
InChIKey
PUWCNJZIFKBDJQ-YFKPBYRVSA-N
Compound name
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

434
Patents

189.10011 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 141.9
[M+Na]+ 212.08933 147.4
[M-H]- 188.09283 140.4
[M+NH4]+ 207.13393 160.3
[M+K]+ 228.06327 148.0
[M+H-H2O]+ 172.09737 137.4
[M+HCOO]- 234.09831 160.8
[M+CH3COO]- 248.11396 182.7
[M+Na-2H]- 210.07478 143.7
[M]+ 189.09956 142.0
[M]- 189.10066 142.0
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