CID 155543716

Chembl4525795

Structural Information

Molecular Formula
C35H38Cl2N8O5
SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5C(OC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl)O
InChI
InChI=1S/C35H38Cl2N8O5/c1-3-24(2)45-34(47)44(23-40-45)28-7-5-26(6-8-28)41-14-16-42(17-15-41)27-9-11-29(12-10-27)48-19-32-33(46)50-35(49-32,20-43-22-38-21-39-43)30-13-4-25(36)18-31(30)37/h4-13,18,21-24,32-33,46H,3,14-17,19-20H2,1-2H3
InChIKey
UXBJDDAWIJZITC-UHFFFAOYSA-N
Compound name
2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-5-hydroxy-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.2342 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.24148 249.3
[M+Na]+ 743.22342 254.7
[M-H]- 719.22692 261.3
[M+NH4]+ 738.26802 240.7
[M+K]+ 759.19736 249.9
[M+H-H2O]+ 703.23146 233.0
[M+HCOO]- 765.23240 245.3
[M+CH3COO]- 779.24805 251.3
[M+Na-2H]- 741.20887 236.4
[M]+ 720.23365 254.4
[M]- 720.23475 254.4
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.