CID 169502036

Apremilast metabolite m22

Structural Information

Molecular Formula
C20H22N2O8S
SMILES
CC(=O)NC1=CC=CC(=C1C(=O)O)C(=O)N[C@H](CS(=O)(=O)C)C2=CC(=C(C=C2)OC)O
InChI
InChI=1S/C20H22N2O8S/c1-11(23)21-14-6-4-5-13(18(14)20(26)27)19(25)22-15(10-31(3,28)29)12-7-8-17(30-2)16(24)9-12/h4-9,15,24H,10H2,1-3H3,(H,21,23)(H,22,25)(H,26,27)/t15-/m1/s1
InChIKey
OQNVKSUIWXLRJM-OAHLLOKOSA-N
Compound name
2-acetamido-6-[[(1S)-1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

450.10968 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11696 199.6
[M+Na]+ 473.09890 202.6
[M-H]- 449.10240 203.1
[M+NH4]+ 468.14350 205.9
[M+K]+ 489.07284 200.6
[M+H-H2O]+ 433.10694 191.2
[M+HCOO]- 495.10788 212.2
[M+CH3COO]- 509.12353 230.9
[M+Na-2H]- 471.08435 198.1
[M]+ 450.10913 203.9
[M]- 450.11023 203.9
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

No patent data available for this compound.