PubChemLite - Nivocasan (C21H22FN3O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@]1(CC(=NO1)C2=NC=CC3=CC=CC=C32)C(=O)N[C@H]4CC(=O)O[C@@]4(CF)O

InChI

InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1

InChIKey

VYFGDLGHHBUDTQ-ZLGUVYLKSA-N

Compound name

(5R)-N-[(2S,3S)-2-(fluoromethyl)-2-hydroxy-5-oxooxolan-3-yl]-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazole-5-carboxamide

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]+	416.16164	193.6
[M+Na]+	438.14358	200.5
[M-H]-	414.14708	200.9
[M+NH4]+	433.18818	205.6
[M+K]+	454.11752	198.9
[M+H-H2O]+	398.15162	185.4
[M+HCOO]-	460.15256	207.2
[M+CH3COO]-	474.16821	202.6
[M+Na-2H]-	436.12903	193.5
[M]+	415.15381	194.5
[M]-	415.15491	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.16164

193.6

[M+Na]+

438.14358

200.5

[M-H]-

414.14708

200.9

[M+NH4]+

433.18818

205.6

[M+K]+

454.11752

198.9

[M+H-H2O]+

398.15162

185.4

[M+HCOO]-

460.15256

207.2

[M+CH3COO]-

474.16821

202.6

[M+Na-2H]-

436.12903

193.5

[M]+

415.15381

194.5

[M]-

415.15491

194.5

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

Nivocasan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe