CID 471230

Chembl37618

Structural Information

Molecular Formula
C27H28N4O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](NC(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C27H28N4O2/c32-26-24(16-20-9-5-2-6-10-20)29-27(33)31(25(26)14-12-19-7-3-1-4-8-19)18-21-11-13-23-22(15-21)17-28-30-23/h1-11,13,15,17,24-26,32H,12,14,16,18H2,(H,28,30)(H,29,33)/t24-,25-,26+/m1/s1
InChIKey
ATLOVXNYEUHOMT-CYXNTTPDSA-N
Compound name
(4R,5S,6R)-4-benzyl-5-hydroxy-1-(1H-indazol-5-ylmethyl)-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

440.22122 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.228496 209.1
[M+Na]+ 463.210438 214.6
[M-H]- 439.213944 213.1
[M+NH4]+ 458.255043 212.7
[M+K]+ 479.184378 203.9
[M+H-H2O]+ 423.218480 196.1
[M+HCOO]- 485.219421 219.4
[M+CH3COO]- 499.235071 214.3
[M+Na-2H]- 461.195886 208.0
[M]+ 440.22067142 204.4
[M]- 440.22176858 204.4
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.