PubChemLite - Chembl366017 (C24H23ClN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)O)C)C

InChI

InChI=1S/C24H23ClN4O4/c1-4-29-21-17(23(30)28(3)18-6-8-20(25)27-22(18)29)12-15(13-26-21)9-10-33-19-7-5-16(24(31)32)11-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,31,32)

InChIKey

GJOFKXMSOUVAMX-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)ethoxy]-3-methylbenzoic 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]+	467.14806	212.6
[M+Na]+	489.13000	223.4
[M-H]-	465.13350	216.4
[M+NH4]+	484.17460	218.2
[M+K]+	505.10394	221.3
[M+H-H2O]+	449.13804	200.7
[M+HCOO]-	511.13898	220.2
[M+CH3COO]-	525.15463	219.9
[M+Na-2H]-	487.11545	212.9
[M]+	466.14023	216.8
[M]-	466.14133	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.14806

212.6

[M+Na]+

489.13000

223.4

[M-H]-

465.13350

216.4

[M+NH4]+

484.17460

218.2

[M+K]+

505.10394

221.3

[M+H-H2O]+

449.13804

200.7

[M+HCOO]-

511.13898

220.2

[M+CH3COO]-

525.15463

219.9

[M+Na-2H]-

487.11545

212.9

[M]+

466.14023

216.8

[M]-

466.14133

216.8

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

Chembl366017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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