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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.