PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8-fluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-isobutyl-urea (C24H22F2N4O3)

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)C#N

InChI

InChI=1S/C24H22F2N4O3/c1-13(2)10-30(24(32)28-16-4-6-19(26)14(7-16)9-27)21-12-33-11-20-22(21)17-5-3-15(25)8-18(17)23(31)29-20/h3-8,13,21H,10-12H2,1-2H3,(H,28,32)(H,29,31)

InChIKey

RQNWYIRJNIRWTK-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-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]+	453.17328	211.0
[M+Na]+	475.15522	219.3
[M-H]-	451.15872	213.1
[M+NH4]+	470.19982	216.9
[M+K]+	491.12916	211.9
[M+H-H2O]+	435.16326	192.8
[M+HCOO]-	497.16420	220.5
[M+CH3COO]-	511.17985	247.1
[M+Na-2H]-	473.14067	209.7
[M]+	452.16545	203.3
[M]-	452.16655	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.17328

211.0

[M+Na]+

475.15522

219.3

[M-H]-

451.15872

213.1

[M+NH4]+

470.19982

216.9

[M+K]+

491.12916

211.9

[M+H-H2O]+

435.16326

192.8

[M+HCOO]-

497.16420

220.5

[M+CH3COO]-

511.17985

247.1

[M+Na-2H]-

473.14067

209.7

[M]+

452.16545

203.3

[M]-

452.16655

203.3

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

3-(3-cyano-4-fluoro-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

Literature stripe

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