CID 6478330

Chembl342608

Structural Information

Molecular Formula
C20H20N2O5S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=C(C=CC=C3OC)OC
InChI
InChI=1S/C20H20N2O5S/c1-11-10-28-19-17(11)20(24)27-18(22-19)12(2)21-16(23)9-8-13-14(25-3)6-5-7-15(13)26-4/h5-10,12H,1-4H3,(H,21,23)/b9-8+/t12-/m0/s1
InChIKey
SABSADOEVOXQAW-BCPZQOPPSA-N
Compound name
(E)-3-(2,6-dimethoxyphenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.10928 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11656 194.5
[M+Na]+ 423.09850 204.1
[M-H]- 399.10200 202.8
[M+NH4]+ 418.14310 206.4
[M+K]+ 439.07244 200.8
[M+H-H2O]+ 383.10654 186.6
[M+HCOO]- 445.10748 212.1
[M+CH3COO]- 459.12313 223.2
[M+Na-2H]- 421.08395 194.3
[M]+ 400.10873 204.9
[M]- 400.10983 204.9
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.