CID 471238

Chembl37593

Structural Information

Molecular Formula
C34H35N5O2
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC(=CC=C5)N)CC6=CC=CC=C6)O
InChI
InChI=1S/C34H35N5O2/c35-29-13-7-12-26(19-29)22-39-32(20-25-10-5-2-6-11-25)33(40)31(17-15-24-8-3-1-4-9-24)38(34(39)41)23-27-14-16-30-28(18-27)21-36-37-30/h1-14,16,18-19,21,31-33,40H,15,17,20,22-23,35H2,(H,36,37)/t31-,32-,33-/m1/s1
InChIKey
GDHLTMGXRIRQHJ-WRVRXEDSSA-N
Compound name
(4R,5R,6R)-1-[(3-aminophenyl)methyl]-6-benzyl-5-hydroxy-3-(1H-indazol-5-ylmethyl)-4-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

545.27905 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.28633 235.6
[M+Na]+ 568.26827 239.9
[M-H]- 544.27177 243.2
[M+NH4]+ 563.31287 234.5
[M+K]+ 584.24221 228.5
[M+H-H2O]+ 528.27631 220.4
[M+HCOO]- 590.27725 246.0
[M+CH3COO]- 604.29290 238.9
[M+Na-2H]- 566.25372 232.2
[M]+ 545.27850 231.2
[M]- 545.27960 231.2
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.