CID 471315

Chembl291004

Structural Information

Molecular Formula
C35H36N8O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4N)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=CC=C7)O
InChI
InChI=1S/C35H36N8O2/c36-33-26-17-24(11-14-28(26)38-40-33)20-42-30(16-13-22-7-3-1-4-8-22)32(44)31(19-23-9-5-2-6-10-23)43(35(42)45)21-25-12-15-29-27(18-25)34(37)41-39-29/h1-12,14-15,17-18,30-32,44H,13,16,19-21H2,(H3,36,38,40)(H3,37,39,41)/t30-,31-,32-/m1/s1
InChIKey
IWRWYUHCNLAARG-XWHIBYANSA-N
Compound name
(4R,5R,6R)-1,3-bis[(3-amino-1H-indazol-5-yl)methyl]-4-benzyl-5-hydroxy-6-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

600.29614 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.30342 238.2
[M+Na]+ 623.28536 244.0
[M-H]- 599.28886 245.4
[M+NH4]+ 618.32996 234.9
[M+K]+ 639.25930 232.1
[M+H-H2O]+ 583.29340 224.8
[M+HCOO]- 645.29434 246.9
[M+CH3COO]- 659.30999 240.9
[M+Na-2H]- 621.27081 234.5
[M]+ 600.29559 235.0
[M]- 600.29669 235.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.