CID 49768987

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

Structural Information

Molecular Formula
C33H28N6O6
SMILES
COC1=C(C=C(C=C1)CCNC2=NC(=NC(=N2)OC3=CC(=O)OC4=CC=CC=C43)NC(=O)NC5=CC6=CC=CC=C6C=C5)OC
InChI
InChI=1S/C33H28N6O6/c1-42-26-14-11-20(17-28(26)43-2)15-16-34-30-36-31(37-32(41)35-23-13-12-21-7-3-4-8-22(21)18-23)39-33(38-30)45-27-19-29(40)44-25-10-6-5-9-24(25)27/h3-14,17-19H,15-16H2,1-2H3,(H3,34,35,36,37,38,39,41)
InChIKey
WXNJPBHEHWFLSR-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-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.20703 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.21431 243.1
[M+Na]+ 627.19625 248.5
[M-H]- 603.19975 254.0
[M+NH4]+ 622.24085 239.4
[M+K]+ 643.17019 244.3
[M+H-H2O]+ 587.20429 226.1
[M+HCOO]- 649.20523 260.5
[M+CH3COO]- 663.22088 247.7
[M+Na-2H]- 625.18170 250.2
[M]+ 604.20648 249.4
[M]- 604.20758 249.4
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.