CID 5494909

Chembl138470

Structural Information

Molecular Formula
C20H16N2O3S3
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)C=C(C3=CC=CS3)C4=CC=CS4
InChI
InChI=1S/C20H16N2O3S3/c1-11-10-28-19-17(11)20(24)25-18(22-19)12(2)21-16(23)9-13(14-5-3-7-26-14)15-6-4-8-27-15/h3-10,12H,1-2H3,(H,21,23)/t12-/m0/s1
InChIKey
VRXLLJLYQUWRJL-LBPRGKRZSA-N
Compound name
N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3,3-dithiophen-2-ylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.03232 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.03960 203.0
[M+Na]+ 451.02154 215.0
[M-H]- 427.02504 214.9
[M+NH4]+ 446.06614 218.1
[M+K]+ 466.99548 209.8
[M+H-H2O]+ 411.02958 200.1
[M+HCOO]- 473.03052 213.8
[M+CH3COO]- 487.04617 213.9
[M+Na-2H]- 449.00699 199.8
[M]+ 428.03177 211.8
[M]- 428.03287 211.8
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.