CID 16098631

Chembl386847

Structural Information

Molecular Formula
C37H46N6O2
SMILES
CC1=CC(=C(C=C1)C)N2CCN(CC2)CC3=CN(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6
InChI
InChI=1S/C37H46N6O2/c1-28-17-18-29(2)35(23-28)42-21-19-41(20-22-42)26-32-27-43(40-39-32)36(25-31-13-7-4-8-14-31)34(24-30-11-5-3-6-12-30)38-37(44)45-33-15-9-10-16-33/h3-8,11-14,17-18,23,27,33-34,36H,9-10,15-16,19-22,24-26H2,1-2H3,(H,38,44)/t34-,36-/m0/s1
InChIKey
KUAKEQSMHJWJBL-GIWKVKTRSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(2,5-dimethylphenyl)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

606.3682 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.37548 241.7
[M+Na]+ 629.35742 238.5
[M-H]- 605.36092 251.6
[M+NH4]+ 624.40202 237.8
[M+K]+ 645.33136 231.2
[M+H-H2O]+ 589.36546 225.5
[M+HCOO]- 651.36640 249.1
[M+CH3COO]- 665.38205 242.8
[M+Na-2H]- 627.34287 231.8
[M]+ 606.36765 235.7
[M]- 606.36875 235.7
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.