CID 471244

(4r,5s,6r)-4,7-dibenzyl-5-hydroxy-1,3-diazabicyclo[4.1.0]heptan-2-one

Structural Information

Molecular Formula
C19H20N2O2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]3C(N3C(=O)N2)CC4=CC=CC=C4)O
InChI
InChI=1S/C19H20N2O2/c22-18-15(11-13-7-3-1-4-8-13)20-19(23)21-16(17(18)21)12-14-9-5-2-6-10-14/h1-10,15-18,22H,11-12H2,(H,20,23)/t15-,16?,17-,18+,21?/m1/s1
InChIKey
LNIIOXVPGQGMIO-OVPXZRGXSA-N
Compound name
(4R,5S,6R)-4,7-dibenzyl-5-hydroxy-1,3-diazabicyclo[4.1.0]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.15247 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.159746 176.2
[M+Na]+ 331.141688 184.8
[M-H]- 307.145194 181.4
[M+NH4]+ 326.186293 183.2
[M+K]+ 347.115628 177.0
[M+H-H2O]+ 291.149730 166.9
[M+HCOO]- 353.150671 191.3
[M+CH3COO]- 367.166321 185.0
[M+Na-2H]- 329.127136 179.0
[M]+ 308.15192142 174.9
[M]- 308.15301858 174.9
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.