CID 5481492

Chembl344631

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)CCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18N2O4S/c1-11-10-26-18-16(11)19(24)25-17(21-18)12(2)20-15(23)9-8-14(22)13-6-4-3-5-7-13/h3-7,10,12H,8-9H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKey
XNHMSWHESLNUDD-LBPRGKRZSA-N
Compound name
N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxo-4-phenylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.09872 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 186.8
[M+Na]+ 393.08794 195.1
[M-H]- 369.09144 194.6
[M+NH4]+ 388.13254 199.3
[M+K]+ 409.06188 191.8
[M+H-H2O]+ 353.09598 179.0
[M+HCOO]- 415.09692 203.6
[M+CH3COO]- 429.11257 217.1
[M+Na-2H]- 391.07339 187.2
[M]+ 370.09817 194.2
[M]- 370.09927 194.2
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

No patent data available for this compound.