Phenol-dronedarone-glucuronide (C27H31NO11S)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](C4O)O)O)O)C(=O)O

InChI

InChI=1S/C27H31NO11S/c1-3-4-5-18-19(16-12-14(28-40(2,36)37)8-11-17(16)39-18)21(29)13-6-9-15(10-7-13)38-26-20(27(34)35)22(30)23(31)24(32)25(26)33/h6-12,20,22-26,28,30-33H,3-5H2,1-2H3,(H,34,35)/t20-,22-,23+,24-,25?,26?/m1/s1

InChIKey

BPCSNHIDIMQOAQ-BLEIAHMISA-N

Compound name

(1R,4R,5S,6R)-2-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-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]+	578.169076	227.7
[M+Na]+	600.151018	230.0
[M-H]-	576.154524	232.3
[M+NH4]+	595.195623	228.8
[M+K]+	616.124958	229.4
[M+H-H2O]+	560.159060	220.8
[M+HCOO]-	622.160001	232.7
[M+CH3COO]-	636.175651	250.8
[M+Na-2H]-	598.136466	225.1
[M]+	577.16125142	233.7
[M]-	577.16234858	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.169076

227.7

[M+Na]+

600.151018

230.0

[M-H]-

576.154524

232.3

[M+NH4]+

595.195623

228.8

[M+K]+

616.124958

229.4

[M+H-H2O]+

560.159060

220.8

[M+HCOO]-

622.160001

232.7

[M+CH3COO]-

636.175651

250.8

[M+Na-2H]-

598.136466

225.1

[M]+

577.16125142

233.7

[M]-

577.16234858

233.7

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

Phenol-dronedarone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe