CID 129903981

(1r,5s,6r)-3-benzyl-6-(4-methylpiperazine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one

Structural Information

Molecular Formula
C18H23N3O4
SMILES
CN1CCN(CC1)C(=O)[C@H]2[C@H]3C(=O)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C18H23N3O4/c1-19-7-9-20(10-8-19)17(22)15-16-18(23)21(12-14(24-15)25-16)11-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3/t14-,15+,16-/m0/s1
InChIKey
BNHQFPMWCZAXBW-XHSDSOJGSA-N
Compound name
(1S,5R,7R)-3-benzyl-7-(4-methylpiperazine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.16885 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.17613 182.8
[M+Na]+ 368.15807 187.2
[M-H]- 344.16157 187.8
[M+NH4]+ 363.20267 191.7
[M+K]+ 384.13201 185.4
[M+H-H2O]+ 328.16611 172.6
[M+HCOO]- 390.16705 191.4
[M+CH3COO]- 404.18270 190.8
[M+Na-2H]- 366.14352 181.7
[M]+ 345.16830 179.9
[M]- 345.16940 179.9
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.