PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)urea (C29H25FN6O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNC2=NC(=NC(=N2)OC3=CC(=O)OC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)F)OC

InChI

InChI=1S/C29H25FN6O6/c1-39-22-12-7-17(15-24(22)40-2)13-14-31-26-33-27(34-28(38)32-19-10-8-18(30)9-11-19)36-29(35-26)42-23-16-25(37)41-21-6-4-3-5-20(21)23/h3-12,15-16H,13-14H2,1-2H3,(H3,31,32,33,34,35,36,38)

InChIKey

KXYPWGZEYMXMSN-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-fluorophenyl)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]+	573.18923	236.9
[M+Na]+	595.17117	242.6
[M-H]-	571.17467	246.1
[M+NH4]+	590.21577	234.0
[M+K]+	611.14511	238.4
[M+H-H2O]+	555.17921	220.1
[M+HCOO]-	617.18015	254.4
[M+CH3COO]-	631.19580	242.0
[M+Na-2H]-	593.15662	241.4
[M]+	572.18140	241.6
[M]-	572.18250	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.18923

236.9

[M+Na]+

595.17117

242.6

[M-H]-

571.17467

246.1

[M+NH4]+

590.21577

234.0

[M+K]+

611.14511

238.4

[M+H-H2O]+

555.17921

220.1

[M+HCOO]-

617.18015

254.4

[M+CH3COO]-

631.19580

242.0

[M+Na-2H]-

593.15662

241.4

[M]+

572.18140

241.6

[M]-

572.18250

241.6

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-fluorophenyl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe