CID 5327564

Chembl416783

Structural Information

Molecular Formula
C34H37N5O3
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)/C(=N/O)/N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H37N5O3/c35-29-16-8-14-27(20-29)23-39-31(21-25-11-5-2-6-12-25)32(40)30(18-17-24-9-3-1-4-10-24)38(34(39)41)22-26-13-7-15-28(19-26)33(36)37-42/h1-16,19-20,30-32,40,42H,17-18,21-23,35H2,(H2,36,37)/t30-,31-,32-/m1/s1
InChIKey
OIIBJJOGEBWRPK-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]-N'-hydroxybenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

563.2896 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.29688 239.8
[M+Na]+ 586.27882 240.8
[M-H]- 562.28232 248.9
[M+NH4]+ 581.32342 237.6
[M+K]+ 602.25276 232.5
[M+H-H2O]+ 546.28686 224.8
[M+HCOO]- 608.28780 253.6
[M+CH3COO]- 622.30345 242.6
[M+Na-2H]- 584.26427 236.1
[M]+ 563.28905 233.5
[M]- 563.29015 233.5
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.