Txa709 (C22H19F5N4O3S)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)C(=O)NC(=O)C2=C(C=CC(=C2F)OCC3=NC4=C(S3)N=CC(=C4)C(F)(F)F)F

InChI

InChI=1S/C22H19F5N4O3S/c1-31-6-4-11(5-7-31)19(32)30-20(33)17-13(23)2-3-15(18(17)24)34-10-16-29-14-8-12(22(25,26)27)9-28-21(14)35-16/h2-3,8-9,11H,4-7,10H2,1H3,(H,30,32,33)

InChIKey

LOTYKTRNFDRNAY-UHFFFAOYSA-N

Compound name

N-[2,6-difluoro-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzoyl]-1-methylpiperidine-4-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]+	515.117076	215.4
[M+Na]+	537.099018	223.7
[M-H]-	513.102524	216.1
[M+NH4]+	532.143623	220.6
[M+K]+	553.072958	216.4
[M+H-H2O]+	497.107060	201.7
[M+HCOO]-	559.108001	220.2
[M+CH3COO]-	573.123651	241.6
[M+Na-2H]-	535.084466	211.1
[M]+	514.10925142	213.1
[M]-	514.11034858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.117076

215.4

[M+Na]+

537.099018

223.7

[M-H]-

513.102524

216.1

[M+NH4]+

532.143623

220.6

[M+K]+

553.072958

216.4

[M+H-H2O]+

497.107060

201.7

[M+HCOO]-

559.108001

220.2

[M+CH3COO]-

573.123651

241.6

[M+Na-2H]-

535.084466

211.1

[M]+

514.10925142

213.1

[M]-

514.11034858

213.1

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

Txa709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe