PubChemLite - Chembl364043 (C26H28N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28N4O4/c1-4-30-24-20(26(33)29(3)21-6-5-12-27-25(21)30)15-19(16-28-24)11-13-34-22-9-7-18(14-17(22)2)8-10-23(31)32/h5-7,9,12,14-16H,4,8,10-11,13H2,1-3H3,(H,31,32)

InChIKey

KTROZCSOTWUOOZ-UHFFFAOYSA-N

Compound name

3-[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-methylphenyl]propanoic 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]+	461.21834	217.1
[M+Na]+	483.20028	224.8
[M-H]-	459.20378	220.5
[M+NH4]+	478.24488	221.5
[M+K]+	499.17422	223.0
[M+H-H2O]+	443.20832	204.9
[M+HCOO]-	505.20926	228.1
[M+CH3COO]-	519.22491	236.4
[M+Na-2H]-	481.18573	217.2
[M]+	460.21051	219.3
[M]-	460.21161	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21834

217.1

[M+Na]+

483.20028

224.8

[M-H]-

459.20378

220.5

[M+NH4]+

478.24488

221.5

[M+K]+

499.17422

223.0

[M+H-H2O]+

443.20832

204.9

[M+HCOO]-

505.20926

228.1

[M+CH3COO]-

519.22491

236.4

[M+Na-2H]-

481.18573

217.2

[M]+

460.21051

219.3

[M]-

460.21161

219.3

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

Chembl364043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe