CID 129903989

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

Structural Information

Molecular Formula
C21H26N2O5S
SMILES
CCOC(=O)C1CCN(CC1)C(=O)[C@H]2[C@H]3C(=S)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C21H26N2O5S/c1-2-26-21(25)15-8-10-22(11-9-15)19(24)17-18-20(29)23(13-16(27-17)28-18)12-14-6-4-3-5-7-14/h3-7,15-18H,2,8-13H2,1H3/t16-,17+,18-/m0/s1
InChIKey
CNKNWJYGYZNFOT-KSZLIROESA-N
Compound name
ethyl 1-[(1S,5S,7R)-3-benzyl-2-sulfanylidene-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

418.15625 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16353 198.4
[M+Na]+ 441.14547 201.6
[M-H]- 417.14897 204.4
[M+NH4]+ 436.19007 206.5
[M+K]+ 457.11941 200.1
[M+H-H2O]+ 401.15351 190.5
[M+HCOO]- 463.15445 202.6
[M+CH3COO]- 477.17010 223.1
[M+Na-2H]- 439.13092 194.2
[M]+ 418.15570 198.8
[M]- 418.15680 198.8
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.