CID 6483017

Chembl372625

Structural Information

Molecular Formula
C35H36N6O3
SMILES
C1[C@H]([C@H](N(C(=O)N(N1C(=O)CCC2=CC=CC=C2)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)CC6=CC=CC=C6)O
InChI
InChI=1S/C35H36N6O3/c36-34-29-20-28(16-18-30(29)37-38-34)23-41-35(44)39(22-27-14-8-3-9-15-27)31(21-26-12-6-2-7-13-26)32(42)24-40(41)33(43)19-17-25-10-4-1-5-11-25/h1-16,18,20,31-32,42H,17,19,21-24H2,(H3,36,37,38)/t31-,32-/m1/s1
InChIKey
LKCFVVMHGLTKCU-ROJLCIKYSA-N
Compound name
(5R,6R)-2-[(3-amino-1H-indazol-5-yl)methyl]-4,5-dibenzyl-6-hydroxy-1-(3-phenylpropanoyl)-1,2,4-triazepan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.2849 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.29218 249.7
[M+Na]+ 611.27412 253.5
[M-H]- 587.27762 257.9
[M+NH4]+ 606.31872 246.1
[M+K]+ 627.24806 248.4
[M+H-H2O]+ 571.28216 234.1
[M+HCOO]- 633.28310 258.2
[M+CH3COO]- 647.29875 251.8
[M+Na-2H]- 609.25957 244.8
[M]+ 588.28435 243.8
[M]- 588.28545 243.8
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.