CID 108222

Dtxsid00920835

Structural Information

Molecular Formula
C35H38Cl2N8O5
SMILES
CC(C(C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3
InChIKey
ISJVOEOJQLKSJU-UHFFFAOYSA-N
Compound name
4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

96
References

20
Patents

720.2342 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.24148 245.1
[M+Na]+ 743.22342 249.5
[M-H]- 719.22692 257.1
[M+NH4]+ 738.26802 236.3
[M+K]+ 759.19736 245.3
[M+H-H2O]+ 703.23146 229.1
[M+HCOO]- 765.23240 240.5
[M+CH3COO]- 779.24805 247.1
[M+Na-2H]- 741.20887 232.7
[M]+ 720.23365 249.6
[M]- 720.23475 249.6
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.