PubChemLite - Schembl5124478 (C23H24ClFN4O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(CC3C(=O)N4CCOCC4)CC5=CC(=C(C=C5)F)Cl

InChI

InChI=1S/C23H24ClFN4O5/c1-26-4-5-29-18-14(21(31)27-6-8-34-9-7-27)12-28(11-13-2-3-16(25)15(24)10-13)22(32)17(18)20(30)19(29)23(26)33/h2-3,10,14,30H,4-9,11-12H2,1H3

InChIKey

PFTBEEHLNSOXOC-UHFFFAOYSA-N

Compound name

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-methyl-3-(morpholine-4-carbonyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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]+	491.14922	219.0
[M+Na]+	513.13116	226.2
[M-H]-	489.13466	222.5
[M+NH4]+	508.17576	223.0
[M+K]+	529.10510	220.0
[M+H-H2O]+	473.13920	207.0
[M+HCOO]-	535.14014	218.0
[M+CH3COO]-	549.15579	223.9
[M+Na-2H]-	511.11661	211.7
[M]+	490.14139	216.7
[M]-	490.14249	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.14922

219.0

[M+Na]+

513.13116

226.2

[M-H]-

489.13466

222.5

[M+NH4]+

508.17576

223.0

[M+K]+

529.10510

220.0

[M+H-H2O]+

473.13920

207.0

[M+HCOO]-

535.14014

218.0

[M+CH3COO]-

549.15579

223.9

[M+Na-2H]-

511.11661

211.7

[M]+

490.14139

216.7

[M]-

490.14249

216.7

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

Schembl5124478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe