PubChemLite - Bdbm2110 (C22H22ClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H22ClN5O2/c1-3-28-20-17(22(30)27(2)18-6-7-19(23)26-21(18)28)11-15(12-25-20)5-4-14-8-9-24-16(10-14)13-29/h6-12,29H,3-5,13H2,1-2H3

InChIKey

NVNZPDYBQNEBRX-UHFFFAOYSA-N

Compound name

5-chloro-2-ethyl-13-[2-[2-(hydroxymethyl)pyridin-4-yl]ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	424.15348	205.6
[M+Na]+	446.13542	217.2
[M-H]-	422.13892	207.7
[M+NH4]+	441.18002	211.6
[M+K]+	462.10936	212.9
[M+H-H2O]+	406.14346	192.3
[M+HCOO]-	468.14440	212.9
[M+CH3COO]-	482.16005	212.9
[M+Na-2H]-	444.12087	208.0
[M]+	423.14565	207.6
[M]-	423.14675	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.15348

205.6

[M+Na]+

446.13542

217.2

[M-H]-

422.13892

207.7

[M+NH4]+

441.18002

211.6

[M+K]+

462.10936

212.9

[M+H-H2O]+

406.14346

192.3

[M+HCOO]-

468.14440

212.9

[M+CH3COO]-

482.16005

212.9

[M+Na-2H]-

444.12087

208.0

[M]+

423.14565

207.6

[M]-

423.14675

207.6

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

Bdbm2110

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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