PubChemLite - Chembl193125 (C23H22N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22N4O4/c1-3-27-20-18(22(28)26(2)19-5-4-11-24-21(19)27)13-15(14-25-20)10-12-31-17-8-6-16(7-9-17)23(29)30/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,29,30)

InChIKey

KZFWFFCAGSLUEX-UHFFFAOYSA-N

Compound name

4-[2-(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]benzoic 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]+	419.17138	203.7
[M+Na]+	441.15332	212.0
[M-H]-	417.15682	207.3
[M+NH4]+	436.19792	209.6
[M+K]+	457.12726	210.6
[M+H-H2O]+	401.16136	192.0
[M+HCOO]-	463.16230	215.8
[M+CH3COO]-	477.17795	211.0
[M+Na-2H]-	439.13877	206.1
[M]+	418.16355	204.7
[M]-	418.16465	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17138

203.7

[M+Na]+

441.15332

212.0

[M-H]-

417.15682

207.3

[M+NH4]+

436.19792

209.6

[M+K]+

457.12726

210.6

[M+H-H2O]+

401.16136

192.0

[M+HCOO]-

463.16230

215.8

[M+CH3COO]-

477.17795

211.0

[M+Na-2H]-

439.13877

206.1

[M]+

418.16355

204.7

[M]-

418.16465

204.7

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

Chembl193125

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe