PubChemLite - Schembl4746320 (C21H20ClFN4O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)N(C)OC)CC4=CC(=C(C=C4)F)Cl

InChI

InChI=1S/C21H20ClFN4O5/c1-24-6-7-27-16-12(19(29)25(2)32-3)10-26(9-11-4-5-14(23)13(22)8-11)20(30)15(16)18(28)17(27)21(24)31/h4-5,8,10,28H,6-7,9H2,1-3H3

InChIKey

VXPNTSXZQWRSHA-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-N-methoxy-N,11-dimethyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

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]+	463.11791	205.7
[M+Na]+	485.09985	217.5
[M-H]-	461.10335	210.7
[M+NH4]+	480.14445	215.2
[M+K]+	501.07379	212.0
[M+H-H2O]+	445.10789	195.9
[M+HCOO]-	507.10883	216.8
[M+CH3COO]-	521.12448	238.8
[M+Na-2H]-	483.08530	203.8
[M]+	462.11008	213.5
[M]-	462.11118	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11791

205.7

[M+Na]+

485.09985

217.5

[M-H]-

461.10335

210.7

[M+NH4]+

480.14445

215.2

[M+K]+

501.07379

212.0

[M+H-H2O]+

445.10789

195.9

[M+HCOO]-

507.10883

216.8

[M+CH3COO]-

521.12448

238.8

[M+Na-2H]-

483.08530

203.8

[M]+

462.11008

213.5

[M]-

462.11118

213.5

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

Schembl4746320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe