PubChemLite - Bdbm2112 (C22H21ClN6O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=NC=C4)C(=O)N)C

InChI

InChI=1S/C22H21ClN6O2/c1-3-29-20-15(22(31)28(2)17-6-7-18(23)27-21(17)29)10-14(12-26-20)5-4-13-8-9-25-16(11-13)19(24)30/h6-12H,3-5H2,1-2H3,(H2,24,30)

InChIKey

CVKUHCDBBJWDLQ-UHFFFAOYSA-N

Compound name

4-[2-(5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethyl]pyridine-2-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]+	437.14873	208.3
[M+Na]+	459.13067	219.6
[M-H]-	435.13417	211.6
[M+NH4]+	454.17527	213.9
[M+K]+	475.10461	216.2
[M+H-H2O]+	419.13871	194.9
[M+HCOO]-	481.13965	216.8
[M+CH3COO]-	495.15530	215.5
[M+Na-2H]-	457.11612	210.1
[M]+	436.14090	209.6
[M]-	436.14200	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.14873

208.3

[M+Na]+

459.13067

219.6

[M-H]-

435.13417

211.6

[M+NH4]+

454.17527

213.9

[M+K]+

475.10461

216.2

[M+H-H2O]+

419.13871

194.9

[M+HCOO]-

481.13965

216.8

[M+CH3COO]-

495.15530

215.5

[M+Na-2H]-

457.11612

210.1

[M]+

436.14090

209.6

[M]-

436.14200

209.6

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

Bdbm2112

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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