CID 137355584

Mufemilast

Structural Information

Molecular Formula
C20H22N2O7S2
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=CSC(=C3C2=O)NC(=O)C)OC
InChI
InChI=1S/C20H22N2O7S2/c1-5-29-16-8-12(6-7-15(16)28-3)14(10-31(4,26)27)22-19(24)13-9-30-18(21-11(2)23)17(13)20(22)25/h6-9,14H,5,10H2,1-4H3,(H,21,23)/t14-/m1/s1
InChIKey
PRSNGWLHNWGOKD-CQSZACIVSA-N
Compound name
N-[5-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4,6-dioxothieno[3,4-c]pyrrol-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

70
Patents

466.08685 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.09413 209.2
[M+Na]+ 489.07607 215.5
[M+NH4]+ 484.12067 212.5
[M+K]+ 505.05001 212.8
[M-H]- 465.07957 208.4
[M+Na-2H]- 487.06152 209.1
[M]+ 466.08630 210.3
[M]- 466.08740 210.3
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