CID 471239

Bdbm1146

Structural Information

Molecular Formula
C35H37N5O2
SMILES
CC1=C2C=C(C=CC2=NN1)CN3[C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)CCC6=CC=CC=C6
InChI
InChI=1S/C35H37N5O2/c1-24-30-20-28(15-17-31(30)38-37-24)23-39-32(18-16-25-9-4-2-5-10-25)34(41)33(21-26-11-6-3-7-12-26)40(35(39)42)22-27-13-8-14-29(36)19-27/h2-15,17,19-20,32-34,41H,16,18,21-23,36H2,1H3,(H,37,38)/t32-,33-,34-/m1/s1
InChIKey
JSYUNEPXLBQPTN-CKOYEXALSA-N
Compound name
(4R,5R,6R)-1-[(3-aminophenyl)methyl]-6-benzyl-5-hydroxy-3-[(3-methyl-2H-indazol-5-yl)methyl]-4-(2-phenylethyl)-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

559.29474 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.30202 241.6
[M+Na]+ 582.28396 246.3
[M-H]- 558.28746 249.5
[M+NH4]+ 577.32856 240.3
[M+K]+ 598.25790 234.9
[M+H-H2O]+ 542.29200 226.5
[M+HCOO]- 604.29294 251.7
[M+CH3COO]- 618.30859 244.8
[M+Na-2H]- 580.26941 236.9
[M]+ 559.29419 238.0
[M]- 559.29529 238.0
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.