Einecs 298-219-1 (C36H47N5O4)

Structural Information

Molecular Formula

SMILES

CCCCC(C(=O)NC1=CC(=C(C=C1N)NC(=O)NC2=CC=C(C=C2)C#N)O)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C36H47N5O4/c1-8-11-12-32(45-31-18-15-24(35(4,5)9-2)19-26(31)36(6,7)10-3)33(43)40-28-21-30(42)29(20-27(28)38)41-34(44)39-25-16-13-23(22-37)14-17-25/h13-21,32,42H,8-12,38H2,1-7H3,(H,40,43)(H2,39,41,44)

InChIKey

WCIDAKUHZNYJGA-UHFFFAOYSA-N

Compound name

N-[2-amino-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanamide

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]+	614.370076	265.6
[M+Na]+	636.352018	266.6
[M-H]-	612.355524	269.6
[M+NH4]+	631.396623	264.7
[M+K]+	652.325958	262.7
[M+H-H2O]+	596.360060	248.5
[M+HCOO]-	658.361001	276.5
[M+CH3COO]-	672.376651	279.6
[M+Na-2H]-	634.337466	259.2
[M]+	613.36225142	260.8
[M]-	613.36334858	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.370076

265.6

[M+Na]+

636.352018

266.6

[M-H]-

612.355524

269.6

[M+NH4]+

631.396623

264.7

[M+K]+

652.325958

262.7

[M+H-H2O]+

596.360060

248.5

[M+HCOO]-

658.361001

276.5

[M+CH3COO]-

672.376651

279.6

[M+Na-2H]-

634.337466

259.2

[M]+

613.36225142

260.8

[M]-

613.36334858

260.8

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

Einecs 298-219-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe