CID 129903968

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

Structural Information

Molecular Formula
C20H25N3O6
SMILES
CCOC(=O)N1CCN(CC1)C(=O)[C@H]2[C@H]3C(=O)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C20H25N3O6/c1-2-27-20(26)22-10-8-21(9-11-22)18(24)16-17-19(25)23(13-15(28-16)29-17)12-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3/t15-,16+,17-/m0/s1
InChIKey
LEMKPDYSLPJBQO-BBWFWOEESA-N
Compound name
ethyl 4-[(1S,5R,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.17435 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18163 194.8
[M+Na]+ 426.16357 197.9
[M-H]- 402.16707 199.7
[M+NH4]+ 421.20817 201.1
[M+K]+ 442.13751 197.3
[M+H-H2O]+ 386.17161 184.6
[M+HCOO]- 448.17255 202.3
[M+CH3COO]- 462.18820 221.3
[M+Na-2H]- 424.14902 192.4
[M]+ 403.17380 194.0
[M]- 403.17490 194.0
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.