PubChemLite - Schembl23537309 (C22H18F3N3O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)N4CC5=C(C4)C=C(C=C5)F

InChI

InChI=1S/C22H18F3N3O3/c1-27(22(30)28-7-11-2-3-13(23)4-12(11)8-28)19-10-31-9-18-20(19)14-5-16(24)17(25)6-15(14)21(29)26-18/h2-6,19H,7-10H2,1H3,(H,26,29)/t19-/m1/s1

InChIKey

IKOFUHBBMICHFN-LJQANCHMSA-N

Compound name

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-5-fluoro-N-methyl-1,3-dihydroisoindole-2-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]+	430.13732	200.5
[M+Na]+	452.11926	209.6
[M-H]-	428.12276	204.3
[M+NH4]+	447.16386	210.7
[M+K]+	468.09320	203.7
[M+H-H2O]+	412.12730	188.2
[M+HCOO]-	474.12824	210.4
[M+CH3COO]-	488.14389	208.3
[M+Na-2H]-	450.10471	199.0
[M]+	429.12949	197.2
[M]-	429.13059	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.13732

200.5

[M+Na]+

452.11926

209.6

[M-H]-

428.12276

204.3

[M+NH4]+

447.16386

210.7

[M+K]+

468.09320

203.7

[M+H-H2O]+

412.12730

188.2

[M+HCOO]-

474.12824

210.4

[M+CH3COO]-

488.14389

208.3

[M+Na-2H]-

450.10471

199.0

[M]+

429.12949

197.2

[M]-

429.13059

197.2

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

Schembl23537309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe