PubChemLite - Schembl23536936 (C23H18F5N3O3)

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)C(F)(F)F

InChI

InChI=1S/C23H18F5N3O3/c1-30(22(33)31-7-11-2-3-13(23(26,27)28)4-12(11)8-31)19-10-34-9-18-20(19)14-5-16(24)17(25)6-15(14)21(32)29-18/h2-6,19H,7-10H2,1H3,(H,29,32)/t19-/m1/s1

InChIKey

QRAHHLFSYHCPJN-LJQANCHMSA-N

Compound name

N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-5-(trifluoromethyl)-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]+	480.13411	212.8
[M+Na]+	502.11605	222.0
[M-H]-	478.11955	214.0
[M+NH4]+	497.16065	220.9
[M+K]+	518.08999	215.6
[M+H-H2O]+	462.12409	199.3
[M+HCOO]-	524.12503	218.5
[M+CH3COO]-	538.14068	218.9
[M+Na-2H]-	500.10150	210.7
[M]+	479.12628	207.1
[M]-	479.12738	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.13411

212.8

[M+Na]+

502.11605

222.0

[M-H]-

478.11955

214.0

[M+NH4]+

497.16065

220.9

[M+K]+

518.08999

215.6

[M+H-H2O]+

462.12409

199.3

[M+HCOO]-

524.12503

218.5

[M+CH3COO]-

538.14068

218.9

[M+Na-2H]-

500.10150

210.7

[M]+

479.12628

207.1

[M]-

479.12738

207.1

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

Schembl23536936

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe