Deaminated n,n'-didebutyldronedarone-glucuronide (C30H37NO12S)

Structural Information

Molecular Formula

SMILES

CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCOC4[C@@H]([C@H]([C@@H]([C@H](C4O)O)O)O)C(=O)O

InChI

InChI=1S/C30H37NO12S/c1-3-4-6-21-22(19-15-17(31-44(2,39)40)9-12-20(19)43-21)24(32)16-7-10-18(11-8-16)41-13-5-14-42-29-23(30(37)38)25(33)26(34)27(35)28(29)36/h7-12,15,23,25-29,31,33-36H,3-6,13-14H2,1-2H3,(H,37,38)/t23-,25-,26+,27-,28?,29?/m1/s1

InChIKey

YWKZUNVOEDOOAC-PKIXBRBTSA-N

Compound name

(1R,4R,5S,6R)-2-[3-[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenoxy]propoxy]-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]+	636.210976	240.8
[M+Na]+	658.192918	241.0
[M-H]-	634.196424	244.7
[M+NH4]+	653.237523	239.3
[M+K]+	674.166858	241.2
[M+H-H2O]+	618.200960	233.2
[M+HCOO]-	680.201901	244.9
[M+CH3COO]-	694.217551	261.5
[M+Na-2H]-	656.178366	260.7
[M]+	635.20315142	249.0
[M]-	635.20424858	249.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.210976

240.8

[M+Na]+

658.192918

241.0

[M-H]-

634.196424

244.7

[M+NH4]+

653.237523

239.3

[M+K]+

674.166858

241.2

[M+H-H2O]+

618.200960

233.2

[M+HCOO]-

680.201901

244.9

[M+CH3COO]-

694.217551

261.5

[M+Na-2H]-

656.178366

260.7

[M]+

635.20315142

249.0

[M]-

635.20424858

249.0

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

Deaminated n,n'-didebutyldronedarone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe