PubChemLite - Schembl4749338 (C24H25ClFN5O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)C2=CN(C(=O)C3=C2N4CCN(C(=O)C4=C3O)C)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C24H25ClFN5O4/c1-27-5-8-29(9-6-27)22(33)15-13-30(12-14-3-4-17(26)16(25)11-14)23(34)18-19(15)31-10-7-28(2)24(35)20(31)21(18)32/h3-4,11,13,32H,5-10,12H2,1-2H3

InChIKey

VCNPUTRAEPKFFN-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-(4-methylpiperazine-1-carbonyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

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]+	502.16518	223.1
[M+Na]+	524.14712	233.3
[M-H]-	500.15062	226.0
[M+NH4]+	519.19172	227.1
[M+K]+	540.12106	224.7
[M+H-H2O]+	484.15516	210.3
[M+HCOO]-	546.15610	225.3
[M+CH3COO]-	560.17175	228.6
[M+Na-2H]-	522.13257	217.0
[M]+	501.15735	224.1
[M]-	501.15845	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16518

223.1

[M+Na]+

524.14712

233.3

[M-H]-

500.15062

226.0

[M+NH4]+

519.19172

227.1

[M+K]+

540.12106

224.7

[M+H-H2O]+

484.15516

210.3

[M+HCOO]-

546.15610

225.3

[M+CH3COO]-

560.17175

228.6

[M+Na-2H]-

522.13257

217.0

[M]+

501.15735

224.1

[M]-

501.15845

224.1

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

Schembl4749338

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe