PubChemLite - Schembl14290466 (C26H26N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCC5=C(C=C4)C(=O)O)C

InChI

InChI=1S/C26H26N4O4/c1-3-30-23-20(25(31)29(2)21-8-5-12-27-24(21)30)14-16(15-28-23)11-13-34-22-10-9-19(26(32)33)17-6-4-7-18(17)22/h5,8-10,12,14-15H,3-4,6-7,11,13H2,1-2H3,(H,32,33)

InChIKey

TXUGBKYTYHTXEV-UHFFFAOYSA-N

Compound name

7-[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]-2,3-dihydro-1H-indene-4-carboxylic 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]+	459.20268	215.4
[M+Na]+	481.18462	223.3
[M-H]-	457.18812	220.1
[M+NH4]+	476.22922	222.3
[M+K]+	497.15856	220.2
[M+H-H2O]+	441.19266	204.2
[M+HCOO]-	503.19360	225.5
[M+CH3COO]-	517.20925	221.9
[M+Na-2H]-	479.17007	214.1
[M]+	458.19485	215.9
[M]-	458.19595	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.20268

215.4

[M+Na]+

481.18462

223.3

[M-H]-

457.18812

220.1

[M+NH4]+

476.22922

222.3

[M+K]+

497.15856

220.2

[M+H-H2O]+

441.19266

204.2

[M+HCOO]-

503.19360

225.5

[M+CH3COO]-

517.20925

221.9

[M+Na-2H]-

479.17007

214.1

[M]+

458.19485

215.9

[M]-

458.19595

215.9

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

Schembl14290466

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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