CID 9810816

Iscotrizinol

Structural Information

Molecular Formula
C44H59N7O5
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)NC(C)(C)C)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)
InChIKey
OSCJHTSDLYVCQC-UHFFFAOYSA-N
Compound name
2-ethylhexyl 4-[[4-[4-(tert-butylcarbamoyl)anilino]-6-[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

46824
Patents

765.45776 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.46504 288.1
[M+Na]+ 788.44698 294.7
[M+NH4]+ 783.49158 286.7
[M+K]+ 804.42092 289.5
[M-H]- 764.45048 293.0
[M+Na-2H]- 786.43243 293.0
[M]+ 765.45721 289.8
[M]- 765.45831 289.8
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

patents stripe