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
2
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 225.5
[M+Na]+ 603.12552 227.6
[M-H]- 579.12902 229.5
[M+NH4]+ 598.17012 225.3
[M+K]+ 619.09946 228.2
[M+H-H2O]+ 563.13356 218.8
[M+HCOO]- 625.13450 228.2
[M+CH3COO]- 639.15015 253.9
[M+Na-2H]- 601.11097 243.7
[M]+ 580.13575 243.2
[M]- 580.13685 243.2
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.