CID 66718706

N-deacetyl apremilast

Structural Information

Molecular Formula
C20H22N2O6S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)N)OC
InChI
InChI=1S/C20H22N2O6S/c1-4-28-17-10-12(8-9-16(17)27-2)15(11-29(3,25)26)22-19(23)13-6-5-7-14(21)18(13)20(22)24/h5-10,15H,4,11,21H2,1-3H3/t15-/m1/s1
InChIKey
BHJUWEUNUCJYER-OAHLLOKOSA-N
Compound name
4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

85
Patents

418.11984 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12712 197.1
[M+Na]+ 441.10906 205.4
[M-H]- 417.11256 203.6
[M+NH4]+ 436.15366 209.0
[M+K]+ 457.08300 201.6
[M+H-H2O]+ 401.11710 190.0
[M+HCOO]- 463.11804 211.6
[M+CH3COO]- 477.13369 227.0
[M+Na-2H]- 439.09451 196.0
[M]+ 418.11929 204.7
[M]- 418.12039 204.7
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