PubChemLite - 3-(3-cyano-4-fluoro-phenyl)-1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-isobutyl-urea (C24H21F3N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C24H21F3N4O3/c1-12(2)9-31(24(33)29-14-3-4-17(25)13(5-14)8-28)21-11-34-10-20-22(21)15-6-18(26)19(27)7-16(15)23(32)30-20/h3-7,12,21H,9-11H2,1-2H3,(H,29,33)(H,30,32)

InChIKey

ZVHQDCRLMSGPSX-UHFFFAOYSA-N

Compound name

3-(3-cyano-4-fluorophenyl)-1-(8,9-difluoro-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]+	471.16388	213.5
[M+Na]+	493.14582	222.5
[M-H]-	469.14932	214.6
[M+NH4]+	488.19042	218.8
[M+K]+	509.11976	214.9
[M+H-H2O]+	453.15386	194.6
[M+HCOO]-	515.15480	222.0
[M+CH3COO]-	529.17045	250.6
[M+Na-2H]-	491.13127	211.0
[M]+	470.15605	205.2
[M]-	470.15715	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.16388

213.5

[M+Na]+

493.14582

222.5

[M-H]-

469.14932

214.6

[M+NH4]+

488.19042

218.8

[M+K]+

509.11976

214.9

[M+H-H2O]+

453.15386

194.6

[M+HCOO]-

515.15480

222.0

[M+CH3COO]-

529.17045

250.6

[M+Na-2H]-

491.13127

211.0

[M]+

470.15605

205.2

[M]-

470.15715

205.2

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-(8,9-difluoro-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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