CID 5495631

Chembl299594

Structural Information

Molecular Formula
C22H18N2O4S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC(=C2)C3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C22H18N2O4S/c1-14(23-22(26)27-13-15-8-4-2-5-9-15)20-24-17-12-18(16-10-6-3-7-11-16)29-19(17)21(25)28-20/h2-12,14H,13H2,1H3,(H,23,26)/t14-/m0/s1
InChIKey
YRLVJHNLEKVPBN-AWEZNQCLSA-N
Compound name
benzyl N-[(1S)-1-(4-oxo-6-phenylthieno[3,2-d][1,3]oxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.09872 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10600 195.3
[M+Na]+ 429.08794 203.8
[M-H]- 405.09144 206.2
[M+NH4]+ 424.13254 206.0
[M+K]+ 445.06188 199.7
[M+H-H2O]+ 389.09598 186.4
[M+HCOO]- 451.09692 213.4
[M+CH3COO]- 465.11257 205.8
[M+Na-2H]- 427.07339 197.5
[M]+ 406.09817 202.2
[M]- 406.09927 202.2
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.