CID 6475395

Chembl140485

Structural Information

Molecular Formula
C20H18N2O5S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C3=CC(=CC=C3)OC
InChI
InChI=1S/C20H18N2O5S/c1-11-10-28-19-17(11)20(25)27-18(22-19)12(2)21-16(24)8-7-15(23)13-5-4-6-14(9-13)26-3/h4-10,12H,1-3H3,(H,21,24)/b8-7+/t12-/m0/s1
InChIKey
OOULXVFUPPJNIJ-GUOLPTJISA-N
Compound name
(E)-4-(3-methoxyphenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxobut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

398.09363 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10091 193.7
[M+Na]+ 421.08285 202.4
[M-H]- 397.08635 201.7
[M+NH4]+ 416.12745 205.2
[M+K]+ 437.05679 199.1
[M+H-H2O]+ 381.09089 185.9
[M+HCOO]- 443.09183 210.5
[M+CH3COO]- 457.10748 222.2
[M+Na-2H]- 419.06830 193.2
[M]+ 398.09308 202.5
[M]- 398.09418 202.5
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

patents stripe