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
2
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 192.7
[M+Na]+ 427.09344 200.9
[M-H]- 403.09694 197.9
[M+NH4]+ 422.13804 204.4
[M+K]+ 443.06738 196.6
[M+H-H2O]+ 387.10148 186.0
[M+HCOO]- 449.10242 206.0
[M+CH3COO]- 463.11807 222.0
[M+Na-2H]- 425.07889 191.7
[M]+ 404.10367 198.1
[M]- 404.10477 198.1
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