CID 504613

Chembl45609

Structural Information

Molecular Formula
C17H15N3O5S
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)N)C2=NC3=C(C(=O)O2)SC=C3
InChI
InChI=1S/C17H15N3O5S/c18-13(21)8-12(15-19-11-6-7-26-14(11)16(22)25-15)20-17(23)24-9-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H2,18,21)(H,20,23)/t12-/m0/s1
InChIKey
VCEZQMIASDINEN-LBPRGKRZSA-N
Compound name
benzyl N-[(1S)-3-amino-3-oxo-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.07324 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08052 183.9
[M+Na]+ 396.06246 190.9
[M-H]- 372.06596 191.0
[M+NH4]+ 391.10706 195.3
[M+K]+ 412.03640 188.5
[M+H-H2O]+ 356.07050 175.7
[M+HCOO]- 418.07144 201.9
[M+CH3COO]- 432.08709 216.3
[M+Na-2H]- 394.04791 186.2
[M]+ 373.07269 189.8
[M]- 373.07379 189.8
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.