CID 129902135

Ethyl 1-[(1s,4s,5s,7r)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate

Structural Information

Molecular Formula
C28H32N2O6
SMILES
CCOC(=O)C1CCN(CC1)C(=O)[C@H]2[C@H]3C(=O)N([C@H]([C@H](O3)O2)CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C28H32N2O6/c1-2-34-27(33)21-13-15-29(16-14-21)25(31)23-24-26(32)30(18-20-11-7-4-8-12-20)22(28(35-23)36-24)17-19-9-5-3-6-10-19/h3-12,21-24,28H,2,13-18H2,1H3/t22-,23+,24-,28-/m0/s1
InChIKey
ZFFVNMLSCCACSR-IMBSWCNGSA-N
Compound name
ethyl 1-[(1S,4S,5S,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.22604 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.23332 219.1
[M+Na]+ 515.21526 220.4
[M-H]- 491.21876 227.7
[M+NH4]+ 510.25986 222.4
[M+K]+ 531.18920 218.4
[M+H-H2O]+ 475.22330 207.6
[M+HCOO]- 537.22424 226.2
[M+CH3COO]- 551.23989 224.3
[M+Na-2H]- 513.20071 214.0
[M]+ 492.22549 218.0
[M]- 492.22659 218.0
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.