PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(4-methoxyphenyl)thiourea (C30H28N6O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)NC(=S)NC2=NC(=NC(=N2)NCCC3=CC(=C(C=C3)OC)OC)OC4=CC(=O)OC5=CC=CC=C54

InChI

InChI=1S/C30H28N6O6S/c1-38-20-11-9-19(10-12-20)32-30(43)36-28-33-27(31-15-14-18-8-13-23(39-2)25(16-18)40-3)34-29(35-28)42-24-17-26(37)41-22-7-5-4-6-21(22)24/h4-13,16-17H,14-15H2,1-3H3,(H3,31,32,33,34,35,36,43)

InChIKey

DAFCCGSDIYXOQF-UHFFFAOYSA-N

Compound name

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

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]+	601.18638	240.9
[M+Na]+	623.16832	246.1
[M-H]-	599.17182	250.8
[M+NH4]+	618.21292	237.7
[M+K]+	639.14226	241.4
[M+H-H2O]+	583.17636	226.3
[M+HCOO]-	645.17730	254.9
[M+CH3COO]-	659.19295	245.6
[M+Na-2H]-	621.15377	245.2
[M]+	600.17855	248.8
[M]-	600.17965	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.18638

240.9

[M+Na]+

623.16832

246.1

[M-H]-

599.17182

250.8

[M+NH4]+

618.21292

237.7

[M+K]+

639.14226

241.4

[M+H-H2O]+

583.17636

226.3

[M+HCOO]-

645.17730

254.9

[M+CH3COO]-

659.19295

245.6

[M+Na-2H]-

621.15377

245.2

[M]+

600.17855

248.8

[M]-

600.17965

248.8

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-(4-methoxyphenyl)thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe