PubChemLite - Carvedilol (C24H26N2O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O

InChI

InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3

InChIKey

OGHNVEJMJSYVRP-UHFFFAOYSA-N

Compound name

1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol

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]+	407.19655	194.9
[M+Na]+	429.17849	200.3
[M-H]-	405.18199	199.2
[M+NH4]+	424.22309	205.9
[M+K]+	445.15243	194.6
[M+H-H2O]+	389.18653	185.4
[M+HCOO]-	451.18747	213.8
[M+CH3COO]-	465.20312	203.3
[M+Na-2H]-	427.16394	198.9
[M]+	406.18872	199.3
[M]-	406.18982	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.19655

194.9

[M+Na]+

429.17849

200.3

[M-H]-

405.18199

199.2

[M+NH4]+

424.22309

205.9

[M+K]+

445.15243

194.6

[M+H-H2O]+

389.18653

185.4

[M+HCOO]-

451.18747

213.8

[M+CH3COO]-

465.20312

203.3

[M+Na-2H]-

427.16394

198.9

[M]+

406.18872

199.3

[M]-

406.18982

199.3

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

Carvedilol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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