PubChemLite - Bdbm2114 (C22H20ClN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20ClN5O3/c1-3-28-19-15(21(29)27(2)17-6-7-18(23)26-20(17)28)10-14(12-25-19)5-4-13-8-9-24-16(11-13)22(30)31/h6-12H,3-5H2,1-2H3,(H,30,31)

InChIKey

CBXJOSHGKNHPAD-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-carboxylic acid

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	205.7
[M+Na]+	460.11468	216.9
[M-H]-	436.11818	208.1
[M+NH4]+	455.15928	210.9
[M+K]+	476.08862	213.7
[M+H-H2O]+	420.12272	192.7
[M+HCOO]-	482.12366	212.5
[M+CH3COO]-	496.13931	212.9
[M+Na-2H]-	458.10013	207.5
[M]+	437.12491	207.9
[M]-	437.12601	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.13274

205.7

[M+Na]+

460.11468

216.9

[M-H]-

436.11818

208.1

[M+NH4]+

455.15928

210.9

[M+K]+

476.08862

213.7

[M+H-H2O]+

420.12272

192.7

[M+HCOO]-

482.12366

212.5

[M+CH3COO]-

496.13931

212.9

[M+Na-2H]-

458.10013

207.5

[M]+

437.12491

207.9

[M]-

437.12601

207.9

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

Bdbm2114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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