CID 57524407

Apremilast metabolite m21

Structural Information

Molecular Formula
C19H18N2O8S
SMILES
CS(=O)(=O)C[C@H](C1=CC(=C(C=C1)O)O)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)CO
InChI
InChI=1S/C19H18N2O8S/c1-30(28,29)9-13(10-5-6-14(23)15(24)7-10)21-18(26)11-3-2-4-12(17(11)19(21)27)20-16(25)8-22/h2-7,13,22-24H,8-9H2,1H3,(H,20,25)/t13-/m1/s1
InChIKey
QDXBFGPTCLXDON-CYBMUJFWSA-N
Compound name
N-[2-[(1S)-1-(3,4-dihydroxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

434.0784 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.08568 196.6
[M+Na]+ 457.06762 203.7
[M+NH4]+ 452.11222 198.5
[M+K]+ 473.04156 202.7
[M-H]- 433.07112 194.6
[M+Na-2H]- 455.05307 196.9
[M]+ 434.07785 196.8
[M]- 434.07895 196.8
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

patents stripe