CID 16098652

Chembl384887

Structural Information

Molecular Formula
C38H45N7O3
SMILES
C1CCC(C1)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)N4C=C(N=N4)CN5CCC6(CC5)C(=O)NCN6C7=CC=CC=C7
InChI
InChI=1S/C38H45N7O3/c46-36-38(44(28-39-36)32-16-8-3-9-17-32)20-22-43(23-21-38)26-31-27-45(42-41-31)35(25-30-14-6-2-7-15-30)34(24-29-12-4-1-5-13-29)40-37(47)48-33-18-10-11-19-33/h1-9,12-17,27,33-35H,10-11,18-26,28H2,(H,39,46)(H,40,47)/t34-,35-/m0/s1
InChIKey
ZAFCQMYLJNAAJA-PXLJZGITSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-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

647.3584 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.36568 237.5
[M+Na]+ 670.34762 233.2
[M-H]- 646.35112 247.8
[M+NH4]+ 665.39222 233.7
[M+K]+ 686.32156 226.9
[M+H-H2O]+ 630.35566 221.7
[M+HCOO]- 692.35660 242.0
[M+CH3COO]- 706.37225 237.7
[M+Na-2H]- 668.33307 226.9
[M]+ 647.35785 228.3
[M]- 647.35895 228.3
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.