CID 49768988

1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(naphthalen-1-yl)thiourea

Structural Information

Molecular Formula
C33H28N6O5S
SMILES
COC1=C(C=C(C=C1)CCNC2=NC(=NC(=N2)OC3=CC(=O)OC4=CC=CC=C43)NC(=S)NC5=CC6=CC=CC=C6C=C5)OC
InChI
InChI=1S/C33H28N6O5S/c1-41-26-14-11-20(17-28(26)42-2)15-16-34-30-36-31(39-33(45)35-23-13-12-21-7-3-4-8-22(21)18-23)38-32(37-30)44-27-19-29(40)43-25-10-6-5-9-24(25)27/h3-14,17-19H,15-16H2,1-2H3,(H3,34,35,36,37,38,39,45)
InChIKey
OAZUYUJGUIPNAG-UHFFFAOYSA-N
Compound name
1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-naphthalen-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.1842 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.19148 243.7
[M+Na]+ 643.17342 250.0
[M-H]- 619.17692 254.2
[M+NH4]+ 638.21802 240.5
[M+K]+ 659.14736 243.9
[M+H-H2O]+ 603.18146 228.8
[M+HCOO]- 665.18240 257.3
[M+CH3COO]- 679.19805 248.3
[M+Na-2H]- 641.15887 250.6
[M]+ 620.18365 251.1
[M]- 620.18475 251.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.