PubChemLite - 3-(3,4-difluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-isobutyl-urea (C23H22F3N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1COCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)F

InChI

InChI=1S/C23H22F3N3O3/c1-12(2)9-29(23(31)27-14-4-6-17(25)18(26)8-14)20-11-32-10-19-21(20)15-5-3-13(24)7-16(15)22(30)28-19/h3-8,12,20H,9-11H2,1-2H3,(H,27,31)(H,28,30)

InChIKey

MGHPVSLDRSRYFC-UHFFFAOYSA-N

Compound name

3-(3,4-difluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-methylpropyl)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]+	446.16860	206.8
[M+Na]+	468.15054	213.4
[M-H]-	444.15404	210.2
[M+NH4]+	463.19514	214.3
[M+K]+	484.12448	208.7
[M+H-H2O]+	428.15858	193.7
[M+HCOO]-	490.15952	218.6
[M+CH3COO]-	504.17517	239.8
[M+Na-2H]-	466.13599	206.2
[M]+	445.16077	203.4
[M]-	445.16187	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.16860

206.8

[M+Na]+

468.15054

213.4

[M-H]-

444.15404

210.2

[M+NH4]+

463.19514

214.3

[M+K]+

484.12448

208.7

[M+H-H2O]+

428.15858

193.7

[M+HCOO]-

490.15952

218.6

[M+CH3COO]-

504.17517

239.8

[M+Na-2H]-

466.13599

206.2

[M]+

445.16077

203.4

[M]-

445.16187

203.4

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

3-(3,4-difluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-isobutyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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