PubChemLite - Schembl23537337 (C22H20ClF3N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20ClF3N4O3/c1-30(22(31)28-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(29-18)33-5-4-27/h2-3,6-8,19H,4-5,9-10,27H2,1H3,(H,28,31)/t19-/m1/s1

InChIKey

DHPYSRINHBTFAV-LJQANCHMSA-N

Compound name

1-[(1S)-6-(2-aminoethoxy)-8,9-difluoro-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-3-(3-chloro-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]+	481.12488	213.8
[M+Na]+	503.10682	222.2
[M-H]-	479.11032	218.2
[M+NH4]+	498.15142	221.5
[M+K]+	519.08076	217.1
[M+H-H2O]+	463.11486	201.1
[M+HCOO]-	525.11580	224.4
[M+CH3COO]-	539.13145	248.0
[M+Na-2H]-	501.09227	213.8
[M]+	480.11705	214.8
[M]-	480.11815	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.12488

213.8

[M+Na]+

503.10682

222.2

[M-H]-

479.11032

218.2

[M+NH4]+

498.15142

221.5

[M+K]+

519.08076

217.1

[M+H-H2O]+

463.11486

201.1

[M+HCOO]-

525.11580

224.4

[M+CH3COO]-

539.13145

248.0

[M+Na-2H]-

501.09227

213.8

[M]+

480.11705

214.8

[M]-

480.11815

214.8

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

Schembl23537337

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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