PubChemLite - (7r)-2-[(3-chloro-4-fluoro-phenyl)methyl]-8-cyclopropyl-10-hydroxy-7-methyl-3,4,6,7-tetrahydropyrido[[?]:[?]]pyrrolo[[?]]pyrazine-1,9-dione (C21H21ClFN3O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN2C3=C(C(=C2C(=O)N1C4CC4)O)C(=O)N(CC3)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C21H21ClFN3O3/c1-11-9-25-16-6-7-24(10-12-2-5-15(23)14(22)8-12)20(28)17(16)19(27)18(25)21(29)26(11)13-3-4-13/h2,5,8,11,13,27H,3-4,6-7,9-10H2,1H3/t11-/m1/s1

InChIKey

FNZUIUCYLRTXQD-LLVKDONJSA-N

Compound name

(12R)-5-[(3-chloro-4-fluorophenyl)methyl]-11-cyclopropyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

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]+	418.13283	204.9
[M+Na]+	440.11477	216.5
[M-H]-	416.11827	209.7
[M+NH4]+	435.15937	210.9
[M+K]+	456.08871	206.5
[M+H-H2O]+	400.12281	195.2
[M+HCOO]-	462.12375	210.8
[M+CH3COO]-	476.13940	212.1
[M+Na-2H]-	438.10022	199.7
[M]+	417.12500	206.8
[M]-	417.12610	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13283

204.9

[M+Na]+

440.11477

216.5

[M-H]-

416.11827

209.7

[M+NH4]+

435.15937

210.9

[M+K]+

456.08871

206.5

[M+H-H2O]+

400.12281

195.2

[M+HCOO]-

462.12375

210.8

[M+CH3COO]-

476.13940

212.1

[M+Na-2H]-

438.10022

199.7

[M]+

417.12500

206.8

[M]-

417.12610

206.8

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

(7r)-2-[(3-chloro-4-fluoro-phenyl)methyl]-8-cyclopropyl-10-hydroxy-7-methyl-3,4,6,7-tetrahydropyrido[[?]:[?]]pyrrolo[[?]]pyrazine-1,9-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe