PubChemLite - Schembl23536931 (C23H20F5N3O4)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=N2)OCCO)F)F)C(=O)NC4=CC(=C(C=C4)F)C(F)F

InChI

InChI=1S/C23H20F5N3O4/c1-31(23(33)29-11-2-3-15(24)14(6-11)21(27)28)19-10-34-9-18-20(19)12-7-16(25)17(26)8-13(12)22(30-18)35-5-4-32/h2-3,6-8,19,21,32H,4-5,9-10H2,1H3,(H,29,33)/t19-/m1/s1

InChIKey

NZFJPIKHAUEKJP-LJQANCHMSA-N

Compound name

1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluorophenyl]-1-methylurea

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]+	498.14468	217.8
[M+Na]+	520.12662	224.8
[M-H]-	496.13012	218.7
[M+NH4]+	515.17122	223.2
[M+K]+	536.10056	220.7
[M+H-H2O]+	480.13466	202.6
[M+HCOO]-	542.13560	227.3
[M+CH3COO]-	556.15125	249.0
[M+Na-2H]-	518.11207	215.3
[M]+	497.13685	214.7
[M]-	497.13795	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14468

217.8

[M+Na]+

520.12662

224.8

[M-H]-

496.13012

218.7

[M+NH4]+

515.17122

223.2

[M+K]+

536.10056

220.7

[M+H-H2O]+

480.13466

202.6

[M+HCOO]-

542.13560

227.3

[M+CH3COO]-

556.15125

249.0

[M+Na-2H]-

518.11207

215.3

[M]+

497.13685

214.7

[M]-

497.13795

214.7

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

Schembl23536931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe