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 252.3
[M+Na]+ 743.22342 268.6
[M+NH4]+ 738.26802 255.5
[M+K]+ 759.19736 266.2
[M-H]- 719.22692 261.7
[M+Na-2H]- 741.20887 260.9
[M]+ 720.23365 257.9
[M]- 720.23475 257.9
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.