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]+ 309.15975 176.2
[M+Na]+ 331.14169 184.8
[M-H]- 307.14519 181.4
[M+NH4]+ 326.18629 183.2
[M+K]+ 347.11563 177.0
[M+H-H2O]+ 291.14973 166.9
[M+HCOO]- 353.15067 191.3
[M+CH3COO]- 367.16632 185.0
[M+Na-2H]- 329.12714 179.0
[M]+ 308.15192 174.9
[M]- 308.15302 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.