CID 471242

Bdbm1149

Structural Information

Molecular Formula
C34H36N4O3
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H36N4O3/c35-29-16-8-14-27(20-29)23-38-31(21-25-11-5-2-6-12-25)32(39)30(18-17-24-9-3-1-4-10-24)37(34(38)41)22-26-13-7-15-28(19-26)33(36)40/h1-16,19-20,30-32,39H,17-18,21-23,35H2,(H2,36,40)/t30-,31-,32-/m1/s1
InChIKey
DOGRITFNUGZZKZ-XWHIBYANSA-N
Compound name
3-[[(4R,5R,6R)-3-[(3-aminophenyl)methyl]-4-benzyl-5-hydroxy-2-oxo-6-(2-phenylethyl)-1,3-diazinan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

548.27875 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.28603 238.8
[M+Na]+ 571.26797 240.5
[M-H]- 547.27147 247.9
[M+NH4]+ 566.31257 237.4
[M+K]+ 587.24191 231.9
[M+H-H2O]+ 531.27601 223.7
[M+HCOO]- 593.27695 251.4
[M+CH3COO]- 607.29260 241.9
[M+Na-2H]- 569.25342 233.9
[M]+ 548.27820 232.9
[M]- 548.27930 232.9
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.