PubChemLite - Schembl23536992 (C22H18ClF2N3O3)

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)Cl

InChI

InChI=1S/C22H18ClF2N3O3/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

WOCZDBKFCSWULZ-LJQANCHMSA-N

Compound name

5-chloro-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]+	446.10774	203.2
[M+Na]+	468.08968	213.0
[M-H]-	444.09318	208.0
[M+NH4]+	463.13428	213.7
[M+K]+	484.06362	206.5
[M+H-H2O]+	428.09772	192.3
[M+HCOO]-	490.09866	209.7
[M+CH3COO]-	504.11431	211.2
[M+Na-2H]-	466.07513	201.9
[M]+	445.09991	203.5
[M]-	445.10101	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.10774

203.2

[M+Na]+

468.08968

213.0

[M-H]-

444.09318

208.0

[M+NH4]+

463.13428

213.7

[M+K]+

484.06362

206.5

[M+H-H2O]+

428.09772

192.3

[M+HCOO]-

490.09866

209.7

[M+CH3COO]-

504.11431

211.2

[M+Na-2H]-

466.07513

201.9

[M]+

445.09991

203.5

[M]-

445.10101

203.5

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

Schembl23536992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe