PubChemLite - Schembl23537083 (C22H19ClF3N3O4)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1COCC2=C1C3=CC(=C(C=C3C(=O)N2CCO)F)F)C(=O)NC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H19ClF3N3O4/c1-28(22(32)27-11-2-3-15(24)14(23)6-11)18-9-33-10-19-20(18)12-7-16(25)17(26)8-13(12)21(31)29(19)4-5-30/h2-3,6-8,18,30H,4-5,9-10H2,1H3,(H,27,32)/t18-/m1/s1

InChIKey

RORDHOAUIKYOBT-GOSISDBHSA-N

Compound name

3-(3-chloro-4-fluorophenyl)-1-[(1S)-8,9-difluoro-5-(2-hydroxyethyl)-6-oxo-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	211.9
[M+Na]+	504.09084	221.6
[M-H]-	480.09434	216.1
[M+NH4]+	499.13544	219.6
[M+K]+	520.06478	216.3
[M+H-H2O]+	464.09888	199.9
[M+HCOO]-	526.09982	220.9
[M+CH3COO]-	540.11547	244.3
[M+Na-2H]-	502.07629	211.4
[M]+	481.10107	213.8
[M]-	481.10217	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.10890

211.9

[M+Na]+

504.09084

221.6

[M-H]-

480.09434

216.1

[M+NH4]+

499.13544

219.6

[M+K]+

520.06478

216.3

[M+H-H2O]+

464.09888

199.9

[M+HCOO]-

526.09982

220.9

[M+CH3COO]-

540.11547

244.3

[M+Na-2H]-

502.07629

211.4

[M]+

481.10107

213.8

[M]-

481.10217

213.8

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

Schembl23537083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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