CID 57524485

Apremilast metabolite m19

Structural Information

Molecular Formula
C19H18N2O7S
SMILES
CC(=O)NC1=CC=CC2=C1C(=O)N(C2=O)[C@H](CS(=O)(=O)C)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C19H18N2O7S/c1-10(22)20-13-5-3-4-12-17(13)19(26)21(18(12)25)14(9-29(2,27)28)11-6-7-15(23)16(24)8-11/h3-8,14,23-24H,9H2,1-2H3,(H,20,22)/t14-/m1/s1
InChIKey
RQNCFCQNLOYEHC-CQSZACIVSA-N
Compound name
N-[2-[(1S)-1-(3,4-dihydroxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

418.08347 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09075 193.2
[M+Na]+ 441.07269 200.5
[M-H]- 417.07619 197.6
[M+NH4]+ 436.11729 203.6
[M+K]+ 457.04663 196.7
[M+H-H2O]+ 401.08073 187.1
[M+HCOO]- 463.08167 205.0
[M+CH3COO]- 477.09732 222.4
[M+Na-2H]- 439.05814 192.5
[M]+ 418.08292 197.9
[M]- 418.08402 197.9
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