PubChemLite - O-demethyl apixaban (C24H23N5O4)

Structural Information

Molecular Formula

SMILES

C1CCN(C(=O)C1)C2=CC=C(C=C2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)O

InChI

InChI=1S/C24H23N5O4/c25-23(32)21-19-12-14-28(16-6-4-15(5-7-16)27-13-2-1-3-20(27)31)24(33)22(19)29(26-21)17-8-10-18(30)11-9-17/h4-11,30H,1-3,12-14H2,(H2,25,32)

InChIKey

HGHLWAZFIGRAOT-UHFFFAOYSA-N

Compound name

1-(4-hydroxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide

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]+	446.18230	207.8
[M+Na]+	468.16424	213.0
[M-H]-	444.16774	214.3
[M+NH4]+	463.20884	211.7
[M+K]+	484.13818	206.0
[M+H-H2O]+	428.17228	195.2
[M+HCOO]-	490.17322	217.9
[M+CH3COO]-	504.18887	213.6
[M+Na-2H]-	466.14969	203.9
[M]+	445.17447	201.8
[M]-	445.17557	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18230

207.8

[M+Na]+

468.16424

213.0

[M-H]-

444.16774

214.3

[M+NH4]+

463.20884

211.7

[M+K]+

484.13818

206.0

[M+H-H2O]+

428.17228

195.2

[M+HCOO]-

490.17322

217.9

[M+CH3COO]-

504.18887

213.6

[M+Na-2H]-

466.14969

203.9

[M]+

445.17447

201.8

[M]-

445.17557

201.8

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

O-demethyl apixaban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe