CID 72941921

854372-77-3

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]+ 705.246576 248.9
[M+Na]+ 727.228518 254.4
[M-H]- 703.232024 261.3
[M+NH4]+ 722.273123 241.3
[M+K]+ 743.202458 249.1
[M+H-H2O]+ 687.236560 231.4
[M+HCOO]- 749.237501 246.0
[M+CH3COO]- 763.253151 251.2
[M+Na-2H]- 725.213966 236.1
[M]+ 704.23875142 253.7
[M]- 704.23984858 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.