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]+ 441.22850 209.1
[M+Na]+ 463.21044 214.6
[M-H]- 439.21394 213.1
[M+NH4]+ 458.25504 212.7
[M+K]+ 479.18438 203.9
[M+H-H2O]+ 423.21848 196.1
[M+HCOO]- 485.21942 219.4
[M+CH3COO]- 499.23507 214.3
[M+Na-2H]- 461.19589 208.0
[M]+ 440.22067 204.4
[M]- 440.22177 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.