PubChemLite - Zeteletinib (C25H23F3N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=NOC(=C1)NC(=O)CC2=CN=C(C=C2)C3=CN=C4C=C(C(=CC4=C3)OC)OC)C(F)(F)F

InChI

InChI=1S/C25H23F3N4O4/c1-24(2,25(26,27)28)21-11-23(36-32-21)31-22(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16/h5-6,8-13H,7H2,1-4H3,(H,31,33)

InChIKey

KOLQINCWMXQEOF-UHFFFAOYSA-N

Compound name

2-[6-(6,7-dimethoxyquinolin-3-yl)pyridin-3-yl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide

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]+	501.17442	221.3
[M+Na]+	523.15636	230.2
[M-H]-	499.15986	226.2
[M+NH4]+	518.20096	225.1
[M+K]+	539.13030	225.6
[M+H-H2O]+	483.16440	207.7
[M+HCOO]-	545.16534	234.2
[M+CH3COO]-	559.18099	242.8
[M+Na-2H]-	521.14181	224.0
[M]+	500.16659	225.5
[M]-	500.16769	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.17442

221.3

[M+Na]+

523.15636

230.2

[M-H]-

499.15986

226.2

[M+NH4]+

518.20096

225.1

[M+K]+

539.13030

225.6

[M+H-H2O]+

483.16440

207.7

[M+HCOO]-

545.16534

234.2

[M+CH3COO]-

559.18099

242.8

[M+Na-2H]-

521.14181

224.0

[M]+

500.16659

225.5

[M]-

500.16769

225.5

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

Zeteletinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe