CID 16098718

Chembl219021

Structural Information

Molecular Formula
C36H43ClN6O2
SMILES
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OCC6CCC6
InChI
InChI=1S/C36H43ClN6O2/c1-27-15-16-31(37)23-34(27)42-19-17-41(18-20-42)24-32-25-43(40-39-32)35(22-29-11-6-3-7-12-29)33(21-28-9-4-2-5-10-28)38-36(44)45-26-30-13-8-14-30/h2-7,9-12,15-16,23,25,30,33,35H,8,13-14,17-22,24,26H2,1H3,(H,38,44)/t33-,35-/m0/s1
InChIKey
PAWNQGBDMXTGEW-LRHLLKFHSA-N
Compound name
cyclobutylmethyl N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.3136 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.32088 244.2
[M+Na]+ 649.30282 241.8
[M-H]- 625.30632 252.0
[M+NH4]+ 644.34742 233.1
[M+K]+ 665.27676 236.7
[M+H-H2O]+ 609.31086 221.3
[M+HCOO]- 671.31180 246.4
[M+CH3COO]- 685.32745 244.5
[M+Na-2H]- 647.28827 236.6
[M]+ 626.31305 249.7
[M]- 626.31415 249.7
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.