CID 16098720

Chembl376239

Structural Information

Molecular Formula
C36H43ClN6O3
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)OCC6CCCO6
InChI
InChI=1S/C36H43ClN6O3/c1-27-14-15-30(37)23-34(27)42-18-16-41(17-19-42)24-31-25-43(40-39-31)35(22-29-11-6-3-7-12-29)33(21-28-9-4-2-5-10-28)38-36(44)46-26-32-13-8-20-45-32/h2-7,9-12,14-15,23,25,32-33,35H,8,13,16-22,24,26H2,1H3,(H,38,44)/t32?,33-,35-/m0/s1
InChIKey
IGMBPDPGHBTGAL-NKXIZGKMSA-N
Compound name
oxolan-2-ylmethyl 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

642.30853 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.31581 247.4
[M+Na]+ 665.29775 245.3
[M-H]- 641.30125 257.8
[M+NH4]+ 660.34235 241.7
[M+K]+ 681.27169 239.1
[M+H-H2O]+ 625.30579 231.1
[M+HCOO]- 687.30673 249.8
[M+CH3COO]- 701.32238 248.5
[M+Na-2H]- 663.28320 237.5
[M]+ 642.30798 245.4
[M]- 642.30908 245.4
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.