CID 169502223

Apremilast metabolite m8

Structural Information

Molecular Formula
C19H20N2O7S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC(=C3)O)N)O
InChI
InChI=1S/C19H20N2O7S/c1-3-28-16-6-10(4-5-15(16)23)14(9-29(2,26)27)21-18(24)12-7-11(22)8-13(20)17(12)19(21)25/h4-8,14,22-23H,3,9,20H2,1-2H3/t14-/m1/s1
InChIKey
XLZKDLXVQSIEMV-CQSZACIVSA-N
Compound name
4-amino-2-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methylsulfonylethyl]-6-hydroxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

420.09912 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10640 195.0
[M+Na]+ 443.08834 203.0
[M-H]- 419.09184 199.0
[M+NH4]+ 438.13294 205.4
[M+K]+ 459.06228 198.9
[M+H-H2O]+ 403.09638 188.7
[M+HCOO]- 465.09732 206.8
[M+CH3COO]- 479.11297 223.8
[M+Na-2H]- 441.07379 193.5
[M]+ 420.09857 200.4
[M]- 420.09967 200.4
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

No patent data available for this compound.