PubChemLite - Schembl4751848 (C22H22ClFN4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N(C)C1=CN(C(=O)C2=C1N3CCN(C(=O)C3=C2O)C)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C22H22ClFN4O5/c1-4-33-22(32)26(3)15-11-27(10-12-5-6-14(24)13(23)9-12)20(30)16-17(15)28-8-7-25(2)21(31)18(28)19(16)29/h5-6,9,11,29H,4,7-8,10H2,1-3H3

InChIKey

OGNKTPAFSFBPIQ-UHFFFAOYSA-N

Compound name

ethyl N-[5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-trien-3-yl]-N-methylcarbamate

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]+	477.13356	210.5
[M+Na]+	499.11550	221.9
[M-H]-	475.11900	215.3
[M+NH4]+	494.16010	219.5
[M+K]+	515.08944	216.3
[M+H-H2O]+	459.12354	200.6
[M+HCOO]-	521.12448	221.3
[M+CH3COO]-	535.14013	241.0
[M+Na-2H]-	497.10095	208.0
[M]+	476.12573	218.5
[M]-	476.12683	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13356

210.5

[M+Na]+

499.11550

221.9

[M-H]-

475.11900

215.3

[M+NH4]+

494.16010

219.5

[M+K]+

515.08944

216.3

[M+H-H2O]+

459.12354

200.6

[M+HCOO]-

521.12448

221.3

[M+CH3COO]-

535.14013

241.0

[M+Na-2H]-

497.10095

208.0

[M]+

476.12573

218.5

[M]-

476.12683

218.5

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

Schembl4751848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe