Entacapone 3-o-glucuronide (C20H23N3O11)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)[N+](=O)[O-])/C#N

InChI

InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)/b10-5+/t14-,15-,16+,17-,20+/m0/s1

InChIKey

QFIJKZUWSRMQEH-IJKJBMBDSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]-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]+	482.140546	209.5
[M+Na]+	504.122488	211.9
[M-H]-	480.125994	210.0
[M+NH4]+	499.167093	210.7
[M+K]+	520.096428	209.0
[M+H-H2O]+	464.130530	199.3
[M+HCOO]-	526.131471	217.8
[M+CH3COO]-	540.147121	236.0
[M+Na-2H]-	502.107936	205.5
[M]+	481.13272142	202.9
[M]-	481.13381858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.140546

209.5

[M+Na]+

504.122488

211.9

[M-H]-

480.125994

210.0

[M+NH4]+

499.167093

210.7

[M+K]+

520.096428

209.0

[M+H-H2O]+

464.130530

199.3

[M+HCOO]-

526.131471

217.8

[M+CH3COO]-

540.147121

236.0

[M+Na-2H]-

502.107936

205.5

[M]+

481.13272142

202.9

[M]-

481.13381858

202.9

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

Entacapone 3-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe