CID 44130390

1-(4-chlorophenyl)-3-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2h-chromen-4-yloxy)-1,3,5-triazin-2-yl) urea

Structural Information

Molecular Formula
C29H25ClN6O6
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)Cl)OC
InChI
InChI=1S/C29H25ClN6O6/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
YVMDNEMNAJXLRT-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.1524 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.15968 238.3
[M+Na]+ 611.14162 244.7
[M-H]- 587.14512 248.7
[M+NH4]+ 606.18622 235.9
[M+K]+ 627.11556 240.4
[M+H-H2O]+ 571.14966 223.0
[M+HCOO]- 633.15060 252.6
[M+CH3COO]- 647.16625 243.8
[M+Na-2H]- 609.12707 243.2
[M]+ 588.15185 246.8
[M]- 588.15295 246.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.