CID 16098633

Chembl203145

Structural Information

Molecular Formula
C33H40N8O2
SMILES
C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCN(CC5)C6=NC=CC=N6
InChI
InChI=1S/C33H40N8O2/c42-33(43-29-14-7-8-15-29)36-30(22-26-10-3-1-4-11-26)31(23-27-12-5-2-6-13-27)41-25-28(37-38-41)24-39-18-20-40(21-19-39)32-34-16-9-17-35-32/h1-6,9-13,16-17,25,29-31H,7-8,14-15,18-24H2,(H,36,42)/t30-,31-/m0/s1
InChIKey
BYHIMKMLCJUGNK-CONSDPRKSA-N
Compound name
cyclopentyl N-[(2S,3S)-1,4-diphenyl-3-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

580.3274 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.33468 225.8
[M+Na]+ 603.31662 222.7
[M-H]- 579.32012 233.4
[M+NH4]+ 598.36122 220.0
[M+K]+ 619.29056 215.5
[M+H-H2O]+ 563.32466 208.6
[M+HCOO]- 625.32560 232.0
[M+CH3COO]- 639.34125 226.8
[M+Na-2H]- 601.30207 220.0
[M]+ 580.32685 218.9
[M]- 580.32795 218.9
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.