PubChemLite - Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-(4-methoxyphenyl) ureido)-1,3,5-triazin-2-ylamino)acetate (C24H22N6O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC(=O)NC4=CC=C(C=C4)OC

InChI

InChI=1S/C24H22N6O7/c1-3-35-20(32)13-25-21-27-22(28-23(33)26-14-8-10-15(34-2)11-9-14)30-24(29-21)37-18-12-19(31)36-17-7-5-4-6-16(17)18/h4-12H,3,13H2,1-2H3,(H3,25,26,27,28,29,30,33)

InChIKey

WZTZGLYIAFEXPI-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-[(4-methoxyphenyl)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]+	507.16228	216.8
[M+Na]+	529.14422	221.8
[M-H]-	505.14772	224.4
[M+NH4]+	524.18882	216.7
[M+K]+	545.11816	220.0
[M+H-H2O]+	489.15226	202.7
[M+HCOO]-	551.15320	235.9
[M+CH3COO]-	565.16885	248.9
[M+Na-2H]-	527.12967	222.9
[M]+	506.15445	223.0
[M]-	506.15555	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.16228

216.8

[M+Na]+

529.14422

221.8

[M-H]-

505.14772

224.4

[M+NH4]+

524.18882

216.7

[M+K]+

545.11816

220.0

[M+H-H2O]+

489.15226

202.7

[M+HCOO]-

551.15320

235.9

[M+CH3COO]-

565.16885

248.9

[M+Na-2H]-

527.12967

222.9

[M]+

506.15445

223.0

[M]-

506.15555

223.0

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-methoxyphenyl) ureido)-1,3,5-triazin-2-ylamino)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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