CID 475734

Chembl138045

Structural Information

Molecular Formula
C17H16N2O4S2
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)CCC(=O)C3=CC=CS3
InChI
InChI=1S/C17H16N2O4S2/c1-9-8-25-16-14(9)17(22)23-15(19-16)10(2)18-13(21)6-5-11(20)12-4-3-7-24-12/h3-4,7-8,10H,5-6H2,1-2H3,(H,18,21)/t10-/m0/s1
InChIKey
WFJPQDCKPRNNCZ-JTQLQIEISA-N
Compound name
N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.05515 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.06243 187.5
[M+Na]+ 399.04437 197.0
[M-H]- 375.04787 195.7
[M+NH4]+ 394.08897 202.3
[M+K]+ 415.01831 193.6
[M+H-H2O]+ 359.05241 182.3
[M+HCOO]- 421.05335 200.6
[M+CH3COO]- 435.06900 215.2
[M+Na-2H]- 397.02982 185.4
[M]+ 376.05460 196.5
[M]- 376.05570 196.5
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.