CID 129903881

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

Structural Information

Molecular Formula
C20H25N3O5S
SMILES
CCOC(=O)N1CCN(CC1)C(=O)[C@H]2[C@H]3C(=S)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C20H25N3O5S/c1-2-26-20(25)22-10-8-21(9-11-22)18(24)16-17-19(29)23(13-15(27-16)28-17)12-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3/t15-,16+,17-/m0/s1
InChIKey
OXCVRRLBKUMWTA-BBWFWOEESA-N
Compound name
ethyl 4-[(1S,5S,7R)-3-benzyl-2-sulfanylidene-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

419.1515 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15878 198.3
[M+Na]+ 442.14072 202.1
[M-H]- 418.14422 203.3
[M+NH4]+ 437.18532 205.1
[M+K]+ 458.11466 200.6
[M+H-H2O]+ 402.14876 189.8
[M+HCOO]- 464.14970 201.6
[M+CH3COO]- 478.16535 205.0
[M+Na-2H]- 440.12617 194.3
[M]+ 419.15095 198.9
[M]- 419.15205 198.9
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.