PubChemLite - 2408770-93-2 (C22H24ClN7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN=C2N1C(=O)N(C3=C2N=CC(=C3)N4CCOCC4)CC5=NC=C(C=C5)Cl

InChI

InChI=1S/C22H24ClN7O2/c1-22(2,3)20-27-26-19-18-17(10-16(12-25-18)28-6-8-32-9-7-28)29(21(31)30(19)20)13-15-5-4-14(23)11-24-15/h4-5,10-12H,6-9,13H2,1-3H3

InChIKey

YVDGJNPKCDYEJL-UHFFFAOYSA-N

Compound name

5-tert-butyl-8-[(5-chloro-2-pyridinyl)methyl]-11-morpholin-4-yl-3,4,6,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one

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]+	454.17528	216.6
[M+Na]+	476.15722	227.4
[M-H]-	452.16072	219.7
[M+NH4]+	471.20182	218.7
[M+K]+	492.13116	219.4
[M+H-H2O]+	436.16526	202.2
[M+HCOO]-	498.16620	219.5
[M+CH3COO]-	512.18185	222.6
[M+Na-2H]-	474.14267	217.8
[M]+	453.16745	220.0
[M]-	453.16855	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.17528

216.6

[M+Na]+

476.15722

227.4

[M-H]-

452.16072

219.7

[M+NH4]+

471.20182

218.7

[M+K]+

492.13116

219.4

[M+H-H2O]+

436.16526

202.2

[M+HCOO]-

498.16620

219.5

[M+CH3COO]-

512.18185

222.6

[M+Na-2H]-

474.14267

217.8

[M]+

453.16745

220.0

[M]-

453.16855

220.0

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

2408770-93-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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