CID 57524485

Apremilast impurity 18

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

literature stripe

Patent stripe

patents stripe