CID 4450951

4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid

Structural Information

Molecular Formula
C16H21NO6
SMILES
CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKey
LDRWTKQWSXGSTM-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

687
Patents

323.1369 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.14418 173.7
[M+Na]+ 346.12612 179.9
[M+NH4]+ 341.17072 176.8
[M+K]+ 362.10006 178.6
[M-H]- 322.12962 171.1
[M+Na-2H]- 344.11157 175.3
[M]+ 323.13635 173.2
[M]- 323.13745 173.2
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

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