PubChemLite - Schembl23537314 (C22H19ClF3N3O4)

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)Cl

InChI

InChI=1S/C22H19ClF3N3O4/c1-29(22(31)27-11-2-3-15(24)14(23)6-11)19-10-32-9-18-20(19)12-7-16(25)17(26)8-13(12)21(28-18)33-5-4-30/h2-3,6-8,19,30H,4-5,9-10H2,1H3,(H,27,31)/t19-/m1/s1

InChIKey

UGMDUOMEUZTMDI-LJQANCHMSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-6-(2-hydroxyethoxy)-2,4-dihydro-1H-pyrano[3,4-c]isoquinolin-1-yl]-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]+	482.10890	211.2
[M+Na]+	504.09084	219.7
[M-H]-	480.09434	214.9
[M+NH4]+	499.13544	218.6
[M+K]+	520.06478	214.9
[M+H-H2O]+	464.09888	198.8
[M+HCOO]-	526.09982	220.0
[M+CH3COO]-	540.11547	243.3
[M+Na-2H]-	502.07629	211.4
[M]+	481.10107	213.4
[M]-	481.10217	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.10890

211.2

[M+Na]+

504.09084

219.7

[M-H]-

480.09434

214.9

[M+NH4]+

499.13544

218.6

[M+K]+

520.06478

214.9

[M+H-H2O]+

464.09888

198.8

[M+HCOO]-

526.09982

220.0

[M+CH3COO]-

540.11547

243.3

[M+Na-2H]-

502.07629

211.4

[M]+

481.10107

213.4

[M]-

481.10217

213.4

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

Schembl23537314

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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