CID 68088610

O-demethyl apremilast

Structural Information

Molecular Formula
C21H22N2O7S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)O
InChI
InChI=1S/C21H22N2O7S/c1-4-30-18-10-13(8-9-17(18)25)16(11-31(3,28)29)23-20(26)14-6-5-7-15(22-12(2)24)19(14)21(23)27/h5-10,16,25H,4,11H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKey
PEUJABWEZWJNBO-MRXNPFEDSA-N
Compound name
N-[2-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

446.11478 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12206 202.4
[M+Na]+ 469.10400 210.8
[M+NH4]+ 464.14860 205.3
[M+K]+ 485.07794 208.1
[M-H]- 445.10750 201.9
[M+Na-2H]- 467.08945 203.9
[M]+ 446.11423 203.4
[M]- 446.11533 203.4
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.