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]+ 721.241476 249.3
[M+Na]+ 743.223418 254.7
[M-H]- 719.226924 261.3
[M+NH4]+ 738.268023 240.7
[M+K]+ 759.197358 249.9
[M+H-H2O]+ 703.231460 233.0
[M+HCOO]- 765.232401 245.3
[M+CH3COO]- 779.248051 251.3
[M+Na-2H]- 741.208866 236.4
[M]+ 720.23365142 254.4
[M]- 720.23474858 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.