CID 471241

Bdbm1148

Structural Information

Molecular Formula
C34H36N6O2
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=CC(=CC=C5)N)CC6=CC=CC=C6)O
InChI
InChI=1S/C34H36N6O2/c35-27-13-7-12-25(18-27)21-40-31(20-24-10-5-2-6-11-24)32(41)30(17-15-23-8-3-1-4-9-23)39(34(40)42)22-26-14-16-29-28(19-26)33(36)38-37-29/h1-14,16,18-19,30-32,41H,15,17,20-22,35H2,(H3,36,37,38)/t30-,31-,32-/m1/s1
InChIKey
WOVKOKXRLSYFEP-XWHIBYANSA-N
Compound name
(4R,5R,6R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3-[(3-aminophenyl)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

560.29 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29728 237.6
[M+Na]+ 583.27922 242.0
[M-H]- 559.28272 245.5
[M+NH4]+ 578.32382 235.9
[M+K]+ 599.25316 230.8
[M+H-H2O]+ 543.28726 223.0
[M+HCOO]- 605.28820 248.7
[M+CH3COO]- 619.30385 240.8
[M+Na-2H]- 581.26467 234.1
[M]+ 560.28945 232.7
[M]- 560.29055 232.7
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.