CID 169502179

Apremilast metabolite m14

Structural Information

Molecular Formula
C25H28N2O12S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)N)OC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C25H28N2O12S/c1-3-37-16-9-11(7-8-15(16)38-25-20(30)18(28)19(29)21(39-25)24(33)34)14(10-40(2,35)36)27-22(31)12-5-4-6-13(26)17(12)23(27)32/h4-9,14,18-21,25,28-30H,3,10,26H2,1-2H3,(H,33,34)/t14-,18?,19?,20?,21?,25?/m1/s1
InChIKey
VHHPTHASTVQNBL-JTBLHVRESA-N
Compound name
6-[4-[(1S)-1-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylsulfonylethyl]-2-ethoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1363 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.14358 227.2
[M+Na]+ 603.12552 232.0
[M+NH4]+ 598.17012 226.1
[M+K]+ 619.09946 230.6
[M-H]- 579.12902 226.4
[M+Na-2H]- 601.11097 242.8
[M]+ 580.13575 227.2
[M]- 580.13685 227.2
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.