PubChemLite - Cep-32496 (C24H22F3N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC(=NO1)NC(=O)NC2=CC(=CC=C2)OC3=NC=NC4=CC(=C(C=C43)OC)OC)C(F)(F)F

InChI

InChI=1S/C24H22F3N5O5/c1-23(2,24(25,26)27)19-11-20(32-37-19)31-22(33)30-13-6-5-7-14(8-13)36-21-15-9-17(34-3)18(35-4)10-16(15)28-12-29-21/h5-12H,1-4H3,(H2,30,31,32,33)

InChIKey

DKNUPRMJNUQNHR-UHFFFAOYSA-N

Compound name

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]urea

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]+	518.16458	221.5
[M+Na]+	540.14652	229.6
[M-H]-	516.15002	226.7
[M+NH4]+	535.19112	224.2
[M+K]+	556.12046	226.3
[M+H-H2O]+	500.15456	207.8
[M+HCOO]-	562.15550	235.9
[M+CH3COO]-	576.17115	246.8
[M+Na-2H]-	538.13197	226.2
[M]+	517.15675	226.1
[M]-	517.15785	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.16458

221.5

[M+Na]+

540.14652

229.6

[M-H]-

516.15002

226.7

[M+NH4]+

535.19112

224.2

[M+K]+

556.12046

226.3

[M+H-H2O]+

500.15456

207.8

[M+HCOO]-

562.15550

235.9

[M+CH3COO]-

576.17115

246.8

[M+Na-2H]-

538.13197

226.2

[M]+

517.15675

226.1

[M]-

517.15785

226.1

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

Cep-32496

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe