CID 54764856

Apremilast (m17)

Structural Information

Molecular Formula
C22H24N2O8S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)CO)OC
InChI
InChI=1S/C22H24N2O8S/c1-4-32-18-10-13(8-9-17(18)31-2)16(12-33(3,29)30)24-21(27)14-6-5-7-15(20(14)22(24)28)23-19(26)11-25/h5-10,16,25H,4,11-12H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKey
GAEOGEGXFOXKPH-MRXNPFEDSA-N
Compound name
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]-2-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

476.12534 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.13262 209.0
[M+Na]+ 499.11456 216.6
[M+NH4]+ 494.15916 211.1
[M+K]+ 515.08850 214.3
[M-H]- 475.11806 207.9
[M+Na-2H]- 497.10001 209.9
[M]+ 476.12479 209.7
[M]- 476.12589 209.7
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