PubChemLite - Bdbm2037 (C22H20ClN5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=CC(=C4)C(=O)N)C

InChI

InChI=1S/C22H20ClN5O3/c1-3-28-20-16(22(30)27(2)17-7-8-18(23)26-21(17)28)9-13(11-25-20)12-31-15-6-4-5-14(10-15)19(24)29/h4-11H,3,12H2,1-2H3,(H2,24,29)

InChIKey

VWPZVQSMQVKQCI-UHFFFAOYSA-N

Compound name

3-[(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)methoxy]benzamide

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]+	438.13274	206.2
[M+Na]+	460.11468	217.0
[M-H]-	436.11818	210.7
[M+NH4]+	455.15928	212.9
[M+K]+	476.08862	214.9
[M+H-H2O]+	420.12272	194.0
[M+HCOO]-	482.12366	216.2
[M+CH3COO]-	496.13931	214.0
[M+Na-2H]-	458.10013	208.1
[M]+	437.12491	208.4
[M]-	437.12601	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.13274

206.2

[M+Na]+

460.11468

217.0

[M-H]-

436.11818

210.7

[M+NH4]+

455.15928

212.9

[M+K]+

476.08862

214.9

[M+H-H2O]+

420.12272

194.0

[M+HCOO]-

482.12366

216.2

[M+CH3COO]-

496.13931

214.0

[M+Na-2H]-

458.10013

208.1

[M]+

437.12491

208.4

[M]-

437.12601

208.4

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

Bdbm2037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe