PubChemLite - 1-[6-(2-aminoethylamino)-8,9-difluoro-2,4-dihydro-1h-pyrano[3,4-c]isoquinolin-1-yl]-3-[3-(difluoromethyl)-4-fluoro-phenyl]-1-methyl-urea (C23H22F5N5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22F5N5O2/c1-33(23(34)31-11-2-3-15(24)14(6-11)21(27)28)19-10-35-9-18-20(19)12-7-16(25)17(26)8-13(12)22(32-18)30-5-4-29/h2-3,6-8,19,21H,4-5,9-10,29H2,1H3,(H,30,32)(H,31,34)

InChIKey

KTXCGNFZHJVNNQ-UHFFFAOYSA-N

Compound name

1-[6-(2-aminoethylamino)-8,9-difluoro-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]+	496.17665	219.5
[M+Na]+	518.15859	225.9
[M-H]-	494.16209	221.2
[M+NH4]+	513.20319	225.1
[M+K]+	534.13253	221.0
[M+H-H2O]+	478.16663	204.1
[M+HCOO]-	540.16757	231.7
[M+CH3COO]-	554.18322	256.8
[M+Na-2H]-	516.14404	217.5
[M]+	495.16882	213.4
[M]-	495.16992	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.17665

219.5

[M+Na]+

518.15859

225.9

[M-H]-

494.16209

221.2

[M+NH4]+

513.20319

225.1

[M+K]+

534.13253

221.0

[M+H-H2O]+

478.16663

204.1

[M+HCOO]-

540.16757

231.7

[M+CH3COO]-

554.18322

256.8

[M+Na-2H]-

516.14404

217.5

[M]+

495.16882

213.4

[M]-

495.16992

213.4

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

1-[6-(2-aminoethylamino)-8,9-difluoro-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