PubChemLite - Schembl2206920 (C22H25FN6O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(=O)N1CCN2CCN3C(=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F)C1C2

InChI

InChI=1S/C22H25FN6O5/c1-26(2)21(33)22(34)28-9-7-27-8-10-29-18(15(28)12-27)25-16(17(30)20(29)32)19(31)24-11-13-3-5-14(23)6-4-13/h3-6,15,30H,7-12H2,1-2H3,(H,24,31)

InChIKey

XRAOBQWEWMYQDX-UHFFFAOYSA-N

Compound name

13-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-3,7,10,13-tetrazatricyclo[8.3.1.02,7]tetradeca-2,4-diene-4-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]+	473.19432	208.2
[M+Na]+	495.17626	213.2
[M-H]-	471.17976	210.3
[M+NH4]+	490.22086	212.6
[M+K]+	511.15020	215.1
[M+H-H2O]+	455.18430	196.3
[M+HCOO]-	517.18524	216.9
[M+CH3COO]-	531.20089	242.4
[M+Na-2H]-	493.16171	208.8
[M]+	472.18649	205.1
[M]-	472.18759	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.19432

208.2

[M+Na]+

495.17626

213.2

[M-H]-

471.17976

210.3

[M+NH4]+

490.22086

212.6

[M+K]+

511.15020

215.1

[M+H-H2O]+

455.18430

196.3

[M+HCOO]-

517.18524

216.9

[M+CH3COO]-

531.20089

242.4

[M+Na-2H]-

493.16171

208.8

[M]+

472.18649

205.1

[M]-

472.18759

205.1

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

Schembl2206920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe