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]+ 421.106396 195.0
[M+Na]+ 443.088338 203.0
[M-H]- 419.091844 199.0
[M+NH4]+ 438.132943 205.4
[M+K]+ 459.062278 198.9
[M+H-H2O]+ 403.096380 188.7
[M+HCOO]- 465.097321 206.8
[M+CH3COO]- 479.112971 223.8
[M+Na-2H]- 441.073786 193.5
[M]+ 420.09857142 200.4
[M]- 420.09966858 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

literature stripe

Patent stripe

No patent data available for this compound.