Xen-d101 (C26H28N6O2S)

Structural Information

Molecular Formula

SMILES

C1CC(CN(C1)C2=NC(=C3C(=CSC3=N2)C4=CC=CC=C4)NCC5=CC=CC=N5)C(=O)NCCO

InChI

InChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)

InChIKey

ZVUSKJPRMYQKKI-UHFFFAOYSA-N

Compound name

N-(2-hydroxyethyl)-1-[5-phenyl-4-(pyridin-2-ylmethylamino)thieno[2,3-d]pyrimidin-2-yl]piperidine-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]+	489.206706	209.2
[M+Na]+	511.188648	214.0
[M-H]-	487.192154	215.9
[M+NH4]+	506.233253	212.4
[M+K]+	527.162588	205.4
[M+H-H2O]+	471.196690	197.5
[M+HCOO]-	533.197631	220.1
[M+CH3COO]-	547.213281	214.9
[M+Na-2H]-	509.174096	210.7
[M]+	488.19888142	208.4
[M]-	488.19997858	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.206706

209.2

[M+Na]+

511.188648

214.0

[M-H]-

487.192154

215.9

[M+NH4]+

506.233253

212.4

[M+K]+

527.162588

205.4

[M+H-H2O]+

471.196690

197.5

[M+HCOO]-

533.197631

220.1

[M+CH3COO]-

547.213281

214.9

[M+Na-2H]-

509.174096

210.7

[M]+

488.19888142

208.4

[M]-

488.19997858

208.4

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

Xen-d101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe