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]+ 435.122056 199.3
[M+Na]+ 457.103998 207.3
[M-H]- 433.107504 204.6
[M+NH4]+ 452.148603 209.8
[M+K]+ 473.077938 203.8
[M+H-H2O]+ 417.112040 192.5
[M+HCOO]- 479.112981 212.3
[M+CH3COO]- 493.128631 228.6
[M+Na-2H]- 455.089446 197.7
[M]+ 434.11423142 206.8
[M]- 434.11532858 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

literature stripe

Patent stripe

No patent data available for this compound.