CID 16098638

Chembl217677

Structural Information

Molecular Formula
C36H44N6O2
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6
InChI
InChI=1S/C36H44N6O2/c1-28-11-10-16-32(23-28)41-21-19-40(20-22-41)26-31-27-42(39-38-31)35(25-30-14-6-3-7-15-30)34(24-29-12-4-2-5-13-29)37-36(43)44-33-17-8-9-18-33/h2-7,10-16,23,27,33-35H,8-9,17-22,24-26H2,1H3,(H,37,43)/t34-,35-/m0/s1
InChIKey
FOPUPOPZBNTTAY-PXLJZGITSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(3-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

592.3526 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.35988 236.1
[M+Na]+ 615.34182 232.5
[M-H]- 591.34532 245.8
[M+NH4]+ 610.38642 232.6
[M+K]+ 631.31576 225.3
[M+H-H2O]+ 575.34986 219.8
[M+HCOO]- 637.35080 243.9
[M+CH3COO]- 651.36645 237.4
[M+Na-2H]- 613.32727 227.5
[M]+ 592.35205 229.4
[M]- 592.35315 229.4
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.