PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(2-methoxyphenyl)urea (C30H28N6O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNC2=NC(=NC(=N2)OC3=CC(=O)OC4=CC=CC=C43)NC(=O)NC5=CC=CC=C5OC)OC

InChI

InChI=1S/C30H28N6O7/c1-39-22-11-7-5-9-20(22)32-29(38)34-28-33-27(31-15-14-18-12-13-23(40-2)25(16-18)41-3)35-30(36-28)43-24-17-26(37)42-21-10-6-4-8-19(21)24/h4-13,16-17H,14-15H2,1-3H3,(H3,31,32,33,34,35,36,38)

InChIKey

RDIAMIOCUMMHIG-UHFFFAOYSA-N

Compound name

1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(2-methoxyphenyl)urea

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]+	585.20925	239.1
[M+Na]+	607.19119	243.8
[M-H]-	583.19469	249.5
[M+NH4]+	602.23579	235.6
[M+K]+	623.16513	241.1
[M+H-H2O]+	567.19923	222.8
[M+HCOO]-	629.20017	257.4
[M+CH3COO]-	643.21582	264.9
[M+Na-2H]-	605.17664	244.1
[M]+	584.20142	246.2
[M]-	584.20252	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.20925

239.1

[M+Na]+

607.19119

243.8

[M-H]-

583.19469

249.5

[M+NH4]+

602.23579

235.6

[M+K]+

623.16513

241.1

[M+H-H2O]+

567.19923

222.8

[M+HCOO]-

629.20017

257.4

[M+CH3COO]-

643.21582

264.9

[M+Na-2H]-

605.17664

244.1

[M]+

584.20142

246.2

[M]-

584.20252

246.2

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

1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(2-methoxyphenyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe