PubChemLite - Ziritaxestat (C30H33FN8O2S)

Structural Information

Molecular Formula

SMILES

CCC1=C(N2C=C(C=C(C2=N1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F

InChI

InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3

InChIKey

REQQVBGILUTQNN-UHFFFAOYSA-N

Compound name

2-[[2-ethyl-6-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-8-methylimidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

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]+	589.25038	232.8
[M+Na]+	611.23232	240.5
[M+NH4]+	606.27692	230.1
[M+K]+	627.20626	234.3
[M-H]-	587.23582	227.5
[M+Na-2H]-	609.21777	232.6
[M]+	588.24255	230.9
[M]-	588.24365	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.25038

232.8

[M+Na]+

611.23232

240.5

[M+NH4]+

606.27692

230.1

[M+K]+

627.20626

234.3

[M-H]-

587.23582

227.5

[M+Na-2H]-

609.21777

232.6

[M]+

588.24255

230.9

[M]-

588.24365

230.9

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

Ziritaxestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe