PubChemLite - Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-(1-naphthyl)ureido)-1,3,5-triazin-2-ylamino)acetate (C27H22N6O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC(=O)NC4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C27H22N6O6/c1-2-37-23(35)15-28-24-30-25(31-26(36)29-18-12-11-16-7-3-4-8-17(16)13-18)33-27(32-24)39-21-14-22(34)38-20-10-6-5-9-19(20)21/h3-14H,2,15H2,1H3,(H3,28,29,30,31,32,33,36)

InChIKey

UZRYLZIVJHHYPH-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-(naphthalen-2-ylcarbamoylamino)-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]+	527.16738	221.3
[M+Na]+	549.14932	227.2
[M-H]-	525.15282	229.7
[M+NH4]+	544.19392	221.2
[M+K]+	565.12326	223.7
[M+H-H2O]+	509.15736	206.7
[M+HCOO]-	571.15830	239.8
[M+CH3COO]-	585.17395	227.6
[M+Na-2H]-	547.13477	229.9
[M]+	526.15955	227.0
[M]-	526.16065	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.16738

221.3

[M+Na]+

549.14932

227.2

[M-H]-

525.15282

229.7

[M+NH4]+

544.19392

221.2

[M+K]+

565.12326

223.7

[M+H-H2O]+

509.15736

206.7

[M+HCOO]-

571.15830

239.8

[M+CH3COO]-

585.17395

227.6

[M+Na-2H]-

547.13477

229.9

[M]+

526.15955

227.0

[M]-

526.16065

227.0

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-(1-naphthyl)ureido)-1,3,5-triazin-2-ylamino)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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