PubChemLite - 1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea (C23H21F5N4O3)

Structural Information

Molecular Formula

SMILES

CN(C1COCC2=C1C3=CC(=C(C=C3C(=N2)NCCO)F)F)C(=O)NC4=CC(=C(C=C4)F)C(F)F

InChI

InChI=1S/C23H21F5N4O3/c1-32(23(34)30-11-2-3-15(24)14(6-11)21(27)28)19-10-35-9-18-20(19)12-7-16(25)17(26)8-13(12)22(31-18)29-4-5-33/h2-3,6-8,19,21,33H,4-5,9-10H2,1H3,(H,29,31)(H,30,34)

InChIKey

ORNXUDOPPYEPMU-UHFFFAOYSA-N

Compound name

1-[8,9-difluoro-6-(2-hydroxyethylamino)-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]+	497.16066	218.1
[M+Na]+	519.14260	224.6
[M-H]-	495.14610	219.0
[M+NH4]+	514.18720	223.4
[M+K]+	535.11654	219.8
[M+H-H2O]+	479.15064	203.0
[M+HCOO]-	541.15158	228.5
[M+CH3COO]-	555.16723	252.1
[M+Na-2H]-	517.12805	216.2
[M]+	496.15283	213.1
[M]-	496.15393	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.16066

218.1

[M+Na]+

519.14260

224.6

[M-H]-

495.14610

219.0

[M+NH4]+

514.18720

223.4

[M+K]+

535.11654

219.8

[M+H-H2O]+

479.15064

203.0

[M+HCOO]-

541.15158

228.5

[M+CH3COO]-

555.16723

252.1

[M+Na-2H]-

517.12805

216.2

[M]+

496.15283

213.1

[M]-

496.15393

213.1

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

1-[8,9-difluoro-6-(2-hydroxyethylamino)-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe