PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-o-tolylurea (C30H28N6O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)NC2=NC(=NC(=N2)NCCC3=CC(=C(C=C3)OC)OC)OC4=CC(=O)OC5=CC=CC=C54

InChI

InChI=1S/C30H28N6O6/c1-18-8-4-6-10-21(18)32-29(38)34-28-33-27(31-15-14-19-12-13-23(39-2)25(16-19)40-3)35-30(36-28)42-24-17-26(37)41-22-11-7-5-9-20(22)24/h4-13,16-17H,14-15H2,1-3H3,(H3,31,32,33,34,35,36,38)

InChIKey

FEZPOJSCFHKDPG-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-methylphenyl)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]+	569.21431	238.0
[M+Na]+	591.19625	243.2
[M-H]-	567.19975	248.4
[M+NH4]+	586.24085	235.3
[M+K]+	607.17019	239.5
[M+H-H2O]+	551.20429	222.0
[M+HCOO]-	613.20523	256.3
[M+CH3COO]-	627.22088	243.3
[M+Na-2H]-	589.18170	242.7
[M]+	568.20648	243.9
[M]-	568.20758	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.21431

238.0

[M+Na]+

591.19625

243.2

[M-H]-

567.19975

248.4

[M+NH4]+

586.24085

235.3

[M+K]+

607.17019

239.5

[M+H-H2O]+

551.20429

222.0

[M+HCOO]-

613.20523

256.3

[M+CH3COO]-

627.22088

243.3

[M+Na-2H]-

589.18170

242.7

[M]+

568.20648

243.9

[M]-

568.20758

243.9

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-o-tolylurea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe