Apremilast metabolite m16 (C28H32N2O14S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)COC4C(C(C(C(O4)C(=O)O)O)O)O)OC

InChI

InChI=1S/C28H32N2O14S/c1-4-42-18-10-13(8-9-17(18)41-2)16(12-45(3,39)40)30-25(35)14-6-5-7-15(20(14)26(30)36)29-19(31)11-43-28-23(34)21(32)22(33)24(44-28)27(37)38/h5-10,16,21-24,28,32-34H,4,11-12H2,1-3H3,(H,29,31)(H,37,38)/t16-,21?,22?,23?,24?,28?/m1/s1

InChIKey

PXGRPRMSHWEHFT-UDZHXUHWSA-N

Compound name

6-[2-[[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	653.164676	237.2
[M+Na]+	675.146618	242.4
[M-H]-	651.150124	236.3
[M+NH4]+	670.191223	239.6
[M+K]+	691.120558	235.3
[M+H-H2O]+	635.154660	223.5
[M+HCOO]-	697.155601	241.3
[M+CH3COO]-	711.171251	267.3
[M+Na-2H]-	673.132066	254.3
[M]+	652.15685142	253.6
[M]-	652.15794858	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.164676

237.2

[M+Na]+

675.146618

242.4

[M-H]-

651.150124

236.3

[M+NH4]+

670.191223

239.6

[M+K]+

691.120558

235.3

[M+H-H2O]+

635.154660

223.5

[M+HCOO]-

697.155601

241.3

[M+CH3COO]-

711.171251

267.3

[M+Na-2H]-

673.132066

254.3

[M]+

652.15685142

253.6

[M]-

652.15794858

253.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Apremilast metabolite m16

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe