CID 57524486

Apremilast metabolite m5

Structural Information

Molecular Formula
C20H20N2O7S
SMILES
CC(=O)NC1=CC=CC2=C1C(=O)N(C2=O)[C@H](CS(=O)(=O)C)C3=CC(=C(C=C3)OC)O
InChI
InChI=1S/C20H20N2O7S/c1-11(23)21-14-6-4-5-13-18(14)20(26)22(19(13)25)15(10-30(3,27)28)12-7-8-17(29-2)16(24)9-12/h4-9,15,24H,10H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKey
SCUNUALPLIEGMD-OAHLLOKOSA-N
Compound name
N-[2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

432.09912 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.10640 198.3
[M+Na]+ 455.08834 206.9
[M+NH4]+ 450.13294 201.3
[M+K]+ 471.06228 204.3
[M-H]- 431.09184 197.8
[M+Na-2H]- 453.07379 199.9
[M]+ 432.09857 199.3
[M]- 432.09967 199.3
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