PubChemLite - Quabodepistat (C21H20ClF3N2O4)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC2=C(C=CC(=C21)OC[C@@]3(CCN(C[C@H]3O)C4=C(C=C(C=C4F)Cl)F)O)F

InChI

InChI=1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1

InChIKey

XZISSTDXPBUCJA-DYESRHJHSA-N

Compound name

5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

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]+	457.11366	203.6
[M+Na]+	479.09560	213.7
[M+NH4]+	474.14020	208.3
[M+K]+	495.06954	205.8
[M-H]-	455.09910	202.5
[M+Na-2H]-	477.08105	206.4
[M]+	456.10583	204.7
[M]-	456.10693	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11366

203.6

[M+Na]+

479.09560

213.7

[M+NH4]+

474.14020

208.3

[M+K]+

495.06954

205.8

[M-H]-

455.09910

202.5

[M+Na-2H]-

477.08105

206.4

[M]+

456.10583

204.7

[M]-

456.10693

204.7

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

Quabodepistat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe