PubChemLite - Chembl421394 (C23H21ClN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)COC4=CC=CC=C4C(=O)OC)C

InChI

InChI=1S/C23H21ClN4O4/c1-4-28-20-16(22(29)27(2)17-9-10-19(24)26-21(17)28)11-14(12-25-20)13-32-18-8-6-5-7-15(18)23(30)31-3/h5-12H,4,13H2,1-3H3

InChIKey

ZWJVDGMIFXYNLQ-UHFFFAOYSA-N

Compound name

methyl 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)methoxy]benzoate

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]+	453.13240	207.5
[M+Na]+	475.11434	218.5
[M-H]-	451.11784	212.4
[M+NH4]+	470.15894	214.1
[M+K]+	491.08828	216.9
[M+H-H2O]+	435.12238	195.3
[M+HCOO]-	497.12332	216.9
[M+CH3COO]-	511.13897	215.6
[M+Na-2H]-	473.09979	209.4
[M]+	452.12457	212.6
[M]-	452.12567	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13240

207.5

[M+Na]+

475.11434

218.5

[M-H]-

451.11784

212.4

[M+NH4]+

470.15894

214.1

[M+K]+

491.08828

216.9

[M+H-H2O]+

435.12238

195.3

[M+HCOO]-

497.12332

216.9

[M+CH3COO]-

511.13897

215.6

[M+Na-2H]-

473.09979

209.4

[M]+

452.12457

212.6

[M]-

452.12567

212.6

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

Chembl421394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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