CID 72941921

Unii-zq7ahn9pck

Structural Information

Molecular Formula
C35H38Cl2N8O4
SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NN=C6)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)42-14-16-43(17-15-42)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-41-22-38-39-23-41)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m1/s1
InChIKey
VRJGLVXBWFZNCZ-AVQIMAJZSA-N
Compound name
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-4-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

704.2393 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.24658 248.9
[M+Na]+ 727.22852 254.4
[M-H]- 703.23202 261.3
[M+NH4]+ 722.27312 241.3
[M+K]+ 743.20246 249.1
[M+H-H2O]+ 687.23656 231.4
[M+HCOO]- 749.23750 246.0
[M+CH3COO]- 763.25315 251.2
[M+Na-2H]- 725.21397 236.1
[M]+ 704.23875 253.7
[M]- 704.23985 253.7
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.