PubChemLite - 3-(4-fluoro-3-methyl-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-isobutyl-urea (C24H25F2N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC(=O)N(CC(C)C)C2COCC3=C2C4=C(C=C(C=C4)F)C(=O)N3)F

InChI

InChI=1S/C24H25F2N3O3/c1-13(2)10-29(24(31)27-16-5-7-19(26)14(3)8-16)21-12-32-11-20-22(21)17-6-4-15(25)9-18(17)23(30)28-20/h4-9,13,21H,10-12H2,1-3H3,(H,27,31)(H,28,30)

InChIKey

LPSCYOZISIOMSV-UHFFFAOYSA-N

Compound name

3-(4-fluoro-3-methylphenyl)-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]+	442.19368	207.9
[M+Na]+	464.17562	213.9
[M-H]-	440.17912	212.5
[M+NH4]+	459.22022	215.7
[M+K]+	480.14956	209.6
[M+H-H2O]+	424.18366	195.6
[M+HCOO]-	486.18460	220.5
[M+CH3COO]-	500.20025	240.1
[M+Na-2H]-	462.16107	207.4
[M]+	441.18585	205.8
[M]-	441.18695	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.19368

207.9

[M+Na]+

464.17562

213.9

[M-H]-

440.17912

212.5

[M+NH4]+

459.22022

215.7

[M+K]+

480.14956

209.6

[M+H-H2O]+

424.18366

195.6

[M+HCOO]-

486.18460

220.5

[M+CH3COO]-

500.20025

240.1

[M+Na-2H]-

462.16107

207.4

[M]+

441.18585

205.8

[M]-

441.18695

205.8

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

3-(4-fluoro-3-methyl-phenyl)-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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