CID 169502013

Apremilast metabolite m11

Structural Information

Molecular Formula
C20H22N2O7S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC(=C3)O)N)OC
InChI
InChI=1S/C20H22N2O7S/c1-4-29-17-7-11(5-6-16(17)28-2)15(10-30(3,26)27)22-19(24)13-8-12(23)9-14(21)18(13)20(22)25/h5-9,15,23H,4,10,21H2,1-3H3/t15-/m1/s1
InChIKey
NSWLUPPRCGHDPJ-OAHLLOKOSA-N
Compound name
4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-hydroxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

434.11478 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12206 199.3
[M+Na]+ 457.10400 207.3
[M-H]- 433.10750 204.6
[M+NH4]+ 452.14860 209.8
[M+K]+ 473.07794 203.8
[M+H-H2O]+ 417.11204 192.5
[M+HCOO]- 479.11298 212.3
[M+CH3COO]- 493.12863 228.6
[M+Na-2H]- 455.08945 197.7
[M]+ 434.11423 206.8
[M]- 434.11533 206.8
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.