Propafenone glucuronide (C27H35NO9)

Structural Information

Molecular Formula

SMILES

CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C27H35NO9/c1-2-14-28-15-18(36-27-24(32)22(30)23(31)25(37-27)26(33)34)16-35-21-11-7-6-10-19(21)20(29)13-12-17-8-4-3-5-9-17/h3-11,18,22-25,27-28,30-32H,2,12-16H2,1H3,(H,33,34)

InChIKey

DPSCUTCAFODJSS-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl]oxyoxane-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]+	518.238476	221.9
[M+Na]+	540.220418	220.6
[M-H]-	516.223924	225.2
[M+NH4]+	535.265023	222.2
[M+K]+	556.194358	219.9
[M+H-H2O]+	500.228460	211.4
[M+HCOO]-	562.229401	231.6
[M+CH3COO]-	576.245051	241.9
[M+Na-2H]-	538.205866	216.6
[M]+	517.23065142	222.8
[M]-	517.23174858	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.238476

221.9

[M+Na]+

540.220418

220.6

[M-H]-

516.223924

225.2

[M+NH4]+

535.265023

222.2

[M+K]+

556.194358

219.9

[M+H-H2O]+

500.228460

211.4

[M+HCOO]-

562.229401

231.6

[M+CH3COO]-

576.245051

241.9

[M+Na-2H]-

538.205866

216.6

[M]+

517.23065142

222.8

[M]-

517.23174858

222.8

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

Propafenone glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe