CID 492081

N-(benzyloxycarbonyl)-d-allo-threonine-beta-lactone

Structural Information

Molecular Formula
C12H13NO4
SMILES
C[C@@H]1[C@H](C(=O)O1)NOC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C12H13NO4/c1-8-11(12(15)16-8)13-17-10(14)7-9-5-3-2-4-6-9/h2-6,8,11,13H,7H2,1H3/t8-,11-/m1/s1
InChIKey
QEPFEGWKFOYBIB-LDYMZIIASA-N
Compound name
[[(2R,3R)-2-methyl-4-oxooxetan-3-yl]amino] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.08446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 147.1
[M+Na]+ 258.07368 152.2
[M-H]- 234.07718 154.3
[M+NH4]+ 253.11828 156.6
[M+K]+ 274.04762 155.4
[M+H-H2O]+ 218.08172 134.5
[M+HCOO]- 280.08266 169.1
[M+CH3COO]- 294.09831 195.6
[M+Na-2H]- 256.05913 152.0
[M]+ 235.08391 157.9
[M]- 235.08501 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.