PubChemLite - 7'-hydroxy doxazosin (C23H25N5O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=C(O4)C=CC(=C5)O)N)OC

InChI

InChI=1S/C23H25N5O6/c1-31-17-10-14-15(11-18(17)32-2)25-23(26-21(14)24)28-7-5-27(6-8-28)22(30)20-12-33-19-9-13(29)3-4-16(19)34-20/h3-4,9-11,20,29H,5-8,12H2,1-2H3,(H2,24,25,26)

InChIKey

UQIVDURXFIFFOY-UHFFFAOYSA-N

Compound name

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-2-yl)methanone

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]+	468.18776	215.9
[M+Na]+	490.16970	221.3
[M-H]-	466.17320	220.9
[M+NH4]+	485.21430	215.6
[M+K]+	506.14364	218.7
[M+H-H2O]+	450.17774	201.9
[M+HCOO]-	512.17868	221.7
[M+CH3COO]-	526.19433	220.9
[M+Na-2H]-	488.15515	216.4
[M]+	467.17993	215.1
[M]-	467.18103	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.18776

215.9

[M+Na]+

490.16970

221.3

[M-H]-

466.17320

220.9

[M+NH4]+

485.21430

215.6

[M+K]+

506.14364

218.7

[M+H-H2O]+

450.17774

201.9

[M+HCOO]-

512.17868

221.7

[M+CH3COO]-

526.19433

220.9

[M+Na-2H]-

488.15515

216.4

[M]+

467.17993

215.1

[M]-

467.18103

215.1

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

7'-hydroxy doxazosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe