Ns00117469 (C26H36N2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2NCCCCO)C(=O)O

InChI

InChI=1S/C26H36N2O5/c1-4-33-24-16-19(11-12-21(24)26(31)32)17-25(30)28-23(15-18(2)3)20-9-5-6-10-22(20)27-13-7-8-14-29/h5-6,9-12,16,18,23,27,29H,4,7-8,13-15,17H2,1-3H3,(H,28,30)(H,31,32)

InChIKey

KAVQVMXQUQWQJZ-UHFFFAOYSA-N

Compound name

2-ethoxy-4-[2-[[1-[2-(4-hydroxybutylamino)phenyl]-3-methylbutyl]amino]-2-oxoethyl]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]+	457.269696	215.0
[M+Na]+	479.251638	215.0
[M-H]-	455.255144	217.3
[M+NH4]+	474.296243	220.9
[M+K]+	495.225578	211.7
[M+H-H2O]+	439.259680	205.1
[M+HCOO]-	501.260621	231.5
[M+CH3COO]-	515.276271	238.6
[M+Na-2H]-	477.237086	210.0
[M]+	456.26187142	217.3
[M]-	456.26296858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.269696

215.0

[M+Na]+

479.251638

215.0

[M-H]-

455.255144

217.3

[M+NH4]+

474.296243

220.9

[M+K]+

495.225578

211.7

[M+H-H2O]+

439.259680

205.1

[M+HCOO]-

501.260621

231.5

[M+CH3COO]-

515.276271

238.6

[M+Na-2H]-

477.237086

210.0

[M]+

456.26187142

217.3

[M]-

456.26296858

217.3

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

Ns00117469

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe