Bendacalol (C20H23NO6)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC2=CC=CC=C2O1)[C@H](CNC[C@H]([C@@H]3COC4=CC=CC=C4O3)O)O

InChI

InChI=1S/C20H23NO6/c22-13(19-11-24-15-5-1-3-7-17(15)26-19)9-21-10-14(23)20-12-25-16-6-2-4-8-18(16)27-20/h1-8,13-14,19-23H,9-12H2/t13-,14+,19+,20-

InChIKey

JMVGSDHINNGCAC-GOFCXKROSA-N

Compound name

(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[(2R)-2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-hydroxyethyl]amino]ethanol

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]+	374.159806	186.9
[M+Na]+	396.141748	188.9
[M-H]-	372.145254	193.5
[M+NH4]+	391.186353	192.7
[M+K]+	412.115688	190.4
[M+H-H2O]+	356.149790	177.8
[M+HCOO]-	418.150731	196.0
[M+CH3COO]-	432.166381	194.4
[M+Na-2H]-	394.127196	192.4
[M]+	373.15198142	186.2
[M]-	373.15307858	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.159806

186.9

[M+Na]+

396.141748

188.9

[M-H]-

372.145254

193.5

[M+NH4]+

391.186353

192.7

[M+K]+

412.115688

190.4

[M+H-H2O]+

356.149790

177.8

[M+HCOO]-

418.150731

196.0

[M+CH3COO]-

432.166381

194.4

[M+Na-2H]-

394.127196

192.4

[M]+

373.15198142

186.2

[M]-

373.15307858

186.2

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

Bendacalol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe