PubChemLite - Chembl192530 (C24H24N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)

InChIKey

CSOUXLJIXTUXNU-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]-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]+	433.18703	208.7
[M+Na]+	455.16897	217.4
[M-H]-	431.17247	212.6
[M+NH4]+	450.21357	214.3
[M+K]+	471.14291	216.0
[M+H-H2O]+	415.17701	197.0
[M+HCOO]-	477.17795	220.5
[M+CH3COO]-	491.19360	215.9
[M+Na-2H]-	453.15442	209.8
[M]+	432.17920	210.5
[M]-	432.18030	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18703

208.7

[M+Na]+

455.16897

217.4

[M-H]-

431.17247

212.6

[M+NH4]+

450.21357

214.3

[M+K]+

471.14291

216.0

[M+H-H2O]+

415.17701

197.0

[M+HCOO]-

477.17795

220.5

[M+CH3COO]-

491.19360

215.9

[M+Na-2H]-

453.15442

209.8

[M]+

432.17920

210.5

[M]-

432.18030

210.5

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

Chembl192530

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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