CID 129903876

(1r,5s,6r)-3-benzyl-6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one

Structural Information

Molecular Formula
C19H25N3O5
SMILES
C1CN(CCN1CCO)C(=O)[C@H]2[C@H]3C(=O)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C19H25N3O5/c23-11-10-20-6-8-21(9-7-20)18(24)16-17-19(25)22(13-15(26-16)27-17)12-14-4-2-1-3-5-14/h1-5,15-17,23H,6-13H2/t15-,16+,17-/m0/s1
InChIKey
MNINKTQTTWKONY-BBWFWOEESA-N
Compound name
(1S,5R,7R)-3-benzyl-7-[4-(2-hydroxyethyl)piperazine-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

375.1794 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.18668 189.4
[M+Na]+ 398.16862 192.6
[M-H]- 374.17212 192.9
[M+NH4]+ 393.21322 196.3
[M+K]+ 414.14256 190.6
[M+H-H2O]+ 358.17666 179.3
[M+HCOO]- 420.17760 196.3
[M+CH3COO]- 434.19325 196.1
[M+Na-2H]- 396.15407 187.8
[M]+ 375.17885 186.5
[M]- 375.17995 186.5
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.