PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(4-ethoxyphenyl)urea (C31H30N6O7)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)NCCC3=CC(=C(C=C3)OC)OC)OC4=CC(=O)OC5=CC=CC=C54

InChI

InChI=1S/C31H30N6O7/c1-4-42-21-12-10-20(11-13-21)33-30(39)35-29-34-28(32-16-15-19-9-14-24(40-2)26(17-19)41-3)36-31(37-29)44-25-18-27(38)43-23-8-6-5-7-22(23)25/h5-14,17-18H,4,15-16H2,1-3H3,(H3,32,33,34,35,36,37,39)

InChIKey

SLMLGAMYVSLIQQ-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-ethoxyphenyl)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]+	599.22488	243.0
[M+Na]+	621.20682	247.2
[M-H]-	597.21032	253.2
[M+NH4]+	616.25142	238.9
[M+K]+	637.18076	244.4
[M+H-H2O]+	581.21486	226.5
[M+HCOO]-	643.21580	260.9
[M+CH3COO]-	657.23145	267.6
[M+Na-2H]-	619.19227	247.6
[M]+	598.21705	250.4
[M]-	598.21815	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.22488

243.0

[M+Na]+

621.20682

247.2

[M-H]-

597.21032

253.2

[M+NH4]+

616.25142

238.9

[M+K]+

637.18076

244.4

[M+H-H2O]+

581.21486

226.5

[M+HCOO]-

643.21580

260.9

[M+CH3COO]-

657.23145

267.6

[M+Na-2H]-

619.19227

247.6

[M]+

598.21705

250.4

[M]-

598.21815

250.4

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-ethoxyphenyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe