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

No literature data available for this compound.

Patent stripe

patents stripe