PubChemLite - Teoprolol (C23H30N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)CCN3C=NC4=C3C(=O)N(C(=O)N4C)C)O

InChI

InChI=1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3

InChIKey

HITMZSXZYGLDCV-UHFFFAOYSA-N

Compound name

7-[3-[[2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione

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]+	455.24013	210.9
[M+Na]+	477.22207	220.7
[M-H]-	453.22557	213.2
[M+NH4]+	472.26667	217.6
[M+K]+	493.19601	214.3
[M+H-H2O]+	437.23011	201.4
[M+HCOO]-	499.23105	226.2
[M+CH3COO]-	513.24670	234.8
[M+Na-2H]-	475.20752	209.3
[M]+	454.23230	218.9
[M]-	454.23340	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.24013

210.9

[M+Na]+

477.22207

220.7

[M-H]-

453.22557

213.2

[M+NH4]+

472.26667

217.6

[M+K]+

493.19601

214.3

[M+H-H2O]+

437.23011

201.4

[M+HCOO]-

499.23105

226.2

[M+CH3COO]-

513.24670

234.8

[M+Na-2H]-

475.20752

209.3

[M]+

454.23230

218.9

[M]-

454.23340

218.9

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

Teoprolol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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