CID 504614

Chembl47729

Structural Information

Molecular Formula
C18H17N3O5S
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)N)C2=NC3=C(C(=O)O2)SC=C3
InChI
InChI=1S/C18H17N3O5S/c19-14(22)7-6-13(16-20-12-8-9-27-15(12)17(23)26-16)21-18(24)25-10-11-4-2-1-3-5-11/h1-5,8-9,13H,6-7,10H2,(H2,19,22)(H,21,24)/t13-/m0/s1
InChIKey
SDSLDSLPVWQZLW-ZDUSSCGKSA-N
Compound name
benzyl N-[(1S)-4-amino-4-oxo-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0889 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09618 188.3
[M+Na]+ 410.07812 194.8
[M-H]- 386.08162 195.2
[M+NH4]+ 405.12272 199.1
[M+K]+ 426.05206 192.2
[M+H-H2O]+ 370.08616 179.9
[M+HCOO]- 432.08710 206.0
[M+CH3COO]- 446.10275 219.2
[M+Na-2H]- 408.06357 190.1
[M]+ 387.08835 194.5
[M]- 387.08945 194.5
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.