CID 16098727

Chembl262751

Structural Information

Molecular Formula
C39H50N6O3
SMILES
CC1=CC(=C(C=C1)C)N2CCN(CC2)CC3=C(N(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6)[C@H](C)O
InChI
InChI=1S/C39H50N6O3/c1-28-18-19-29(2)36(24-28)44-22-20-43(21-23-44)27-35-38(30(3)46)45(42-41-35)37(26-32-14-8-5-9-15-32)34(25-31-12-6-4-7-13-31)40-39(47)48-33-16-10-11-17-33/h4-9,12-15,18-19,24,30,33-34,37,46H,10-11,16-17,20-23,25-27H2,1-3H3,(H,40,47)/t30-,34-,37-/m0/s1
InChIKey
NKUFPCIQTCZRMY-NUVMXGFHSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5-[(1S)-1-hydroxyethyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.3944 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.40168 249.5
[M+Na]+ 673.38362 245.1
[M-H]- 649.38712 258.6
[M+NH4]+ 668.42822 243.4
[M+K]+ 689.35756 238.6
[M+H-H2O]+ 633.39166 234.3
[M+HCOO]- 695.39260 254.1
[M+CH3COO]- 709.40825 249.5
[M+Na-2H]- 671.36907 237.6
[M]+ 650.39385 243.9
[M]- 650.39495 243.9
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.