CID 57524404

O-demethyl-n-deacetyl apremilast

Structural Information

Molecular Formula
C19H20N2O6S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)N)O
InChI
InChI=1S/C19H20N2O6S/c1-3-27-16-9-11(7-8-15(16)22)14(10-28(2,25)26)21-18(23)12-5-4-6-13(20)17(12)19(21)24/h4-9,14,22H,3,10,20H2,1-2H3/t14-/m1/s1
InChIKey
RNEPXCGHBYQJJA-CQSZACIVSA-N
Compound name
4-amino-2-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

404.10422 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11150 193.1
[M+Na]+ 427.09344 202.5
[M+NH4]+ 422.13804 197.2
[M+K]+ 443.06738 199.1
[M-H]- 403.09694 193.5
[M+Na-2H]- 425.07889 195.2
[M]+ 404.10367 194.6
[M]- 404.10477 194.6
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

patents stripe