PubChemLite - Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-(4-ethoxyphenyl) ureido)-1,3,5-triazin-2-ylamino)acetate (C25H24N6O7)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)NC2=NC(=NC(=N2)NCC(=O)OCC)OC3=CC(=O)OC4=CC=CC=C43

InChI

InChI=1S/C25H24N6O7/c1-3-35-16-11-9-15(10-12-16)27-24(34)29-23-28-22(26-14-21(33)36-4-2)30-25(31-23)38-19-13-20(32)37-18-8-6-5-7-17(18)19/h5-13H,3-4,14H2,1-2H3,(H3,26,27,28,29,30,31,34)

InChIKey

FWLQEPJNVZRCPR-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-[(4-ethoxyphenyl)carbamoylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate

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]+	521.17793	220.9
[M+Na]+	543.15987	225.4
[M-H]-	519.16337	228.3
[M+NH4]+	538.20447	220.2
[M+K]+	559.13381	223.4
[M+H-H2O]+	503.16791	206.6
[M+HCOO]-	565.16885	239.6
[M+CH3COO]-	579.18450	251.7
[M+Na-2H]-	541.14532	226.6
[M]+	520.17010	227.4
[M]-	520.17120	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17793

220.9

[M+Na]+

543.15987

225.4

[M-H]-

519.16337

228.3

[M+NH4]+

538.20447

220.2

[M+K]+

559.13381

223.4

[M+H-H2O]+

503.16791

206.6

[M+HCOO]-

565.16885

239.6

[M+CH3COO]-

579.18450

251.7

[M+Na-2H]-

541.14532

226.6

[M]+

520.17010

227.4

[M]-

520.17120

227.4

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

Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-(4-ethoxyphenyl) ureido)-1,3,5-triazin-2-ylamino)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe