PubChemLite - Betrixaban (C23H22ClN5O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl

InChI

InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)

InChIKey

XHOLNRLADUSQLD-UHFFFAOYSA-N

Compound name

N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide

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]+	452.14838	207.9
[M+Na]+	474.13032	219.6
[M+NH4]+	469.17492	212.8
[M+K]+	490.10426	213.3
[M-H]-	450.13382	214.3
[M+Na-2H]-	472.11577	216.2
[M]+	451.14055	211.3
[M]-	451.14165	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.14838

207.9

[M+Na]+

474.13032

219.6

[M+NH4]+

469.17492

212.8

[M+K]+

490.10426

213.3

[M-H]-

450.13382

214.3

[M+Na-2H]-

472.11577

216.2

[M]+

451.14055

211.3

[M]-

451.14165

211.3

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

Betrixaban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe