PubChemLite - 3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-hydroxy-2-methyl-propyl)urea (C23H22ClF2N3O4)

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)Cl)O

InChI

InChI=1S/C23H22ClF2N3O4/c1-23(2,32)11-29(22(31)27-13-4-6-17(26)16(24)8-13)19-10-33-9-18-20(19)14-5-3-12(25)7-15(14)21(30)28-18/h3-8,19,32H,9-11H2,1-2H3,(H,27,31)(H,28,30)

InChIKey

VIMJYCMJWXPZGL-UHFFFAOYSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-hydroxy-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]+	478.13396	210.9
[M+Na]+	500.11590	218.2
[M-H]-	476.11940	214.5
[M+NH4]+	495.16050	217.7
[M+K]+	516.08984	213.1
[M+H-H2O]+	460.12394	200.4
[M+HCOO]-	522.12488	217.7
[M+CH3COO]-	536.14053	240.3
[M+Na-2H]-	498.10135	213.0
[M]+	477.12613	211.2
[M]-	477.12723	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.13396

210.9

[M+Na]+

500.11590

218.2

[M-H]-

476.11940

214.5

[M+NH4]+

495.16050

217.7

[M+K]+

516.08984

213.1

[M+H-H2O]+

460.12394

200.4

[M+HCOO]-

522.12488

217.7

[M+CH3COO]-

536.14053

240.3

[M+Na-2H]-

498.10135

213.0

[M]+

477.12613

211.2

[M]-

477.12723

211.2

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

3-(3-chloro-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-(2-hydroxy-2-methyl-propyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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