CID 504616

Chembl301380

Structural Information

Molecular Formula
C22H18N2O4S
SMILES
C1=CC=C(C=C1)C[C@@H](C2=NC3=C(C(=O)O2)SC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C22H18N2O4S/c25-21-19-17(11-12-29-19)23-20(28-21)18(13-15-7-3-1-4-8-15)24-22(26)27-14-16-9-5-2-6-10-16/h1-12,18H,13-14H2,(H,24,26)/t18-/m0/s1
InChIKey
ZECMHZNEFXHGHV-SFHVURJKSA-N
Compound name
benzyl N-[(1S)-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.09872 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10600 194.5
[M+Na]+ 429.08794 202.2
[M-H]- 405.09144 205.0
[M+NH4]+ 424.13254 205.0
[M+K]+ 445.06188 198.1
[M+H-H2O]+ 389.09598 185.4
[M+HCOO]- 451.09692 212.7
[M+CH3COO]- 465.11257 204.7
[M+Na-2H]- 427.07339 197.5
[M]+ 406.09817 201.0
[M]- 406.09927 201.0
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.