PubChemLite - Schembl23537271 (C22H19F2N3O3)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)N4CC5=CC=CC=C5C4

InChI

InChI=1S/C22H19F2N3O3/c1-26(22(29)27-8-12-4-2-3-5-13(12)9-27)19-11-30-10-18-20(19)14-6-16(23)17(24)7-15(14)21(28)25-18/h2-7,19H,8-11H2,1H3,(H,25,28)/t19-/m1/s1

InChIKey

NKCDCEYERXHNER-LJQANCHMSA-N

Compound name

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-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]+	412.14671	195.9
[M+Na]+	434.12865	204.0
[M-H]-	410.13215	200.6
[M+NH4]+	429.17325	206.6
[M+K]+	450.10259	198.5
[M+H-H2O]+	394.13669	184.3
[M+HCOO]-	456.13763	206.9
[M+CH3COO]-	470.15328	204.0
[M+Na-2H]-	432.11410	195.7
[M]+	411.13888	193.1
[M]-	411.13998	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.14671

195.9

[M+Na]+

434.12865

204.0

[M-H]-

410.13215

200.6

[M+NH4]+

429.17325

206.6

[M+K]+

450.10259

198.5

[M+H-H2O]+

394.13669

184.3

[M+HCOO]-

456.13763

206.9

[M+CH3COO]-

470.15328

204.0

[M+Na-2H]-

432.11410

195.7

[M]+

411.13888

193.1

[M]-

411.13998

193.1

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

Schembl23537271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe