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

literature stripe

Patent stripe

patents stripe