CID 5278507

(3s,5s)-3-[(r)-hydroxy(phenyl)methyl]-5-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione

Structural Information

Molecular Formula
C25H32N2O6
SMILES
CC(C)C[C@H]1C(=O)N(C(=O)[C@@H](N1CC2=CC=C(C=C2)OC)[C@@H](C3=CC=CC=C3)O)OCOC
InChI
InChI=1S/C25H32N2O6/c1-17(2)14-21-24(29)27(33-16-31-3)25(30)22(23(28)19-8-6-5-7-9-19)26(21)15-18-10-12-20(32-4)13-11-18/h5-13,17,21-23,28H,14-16H2,1-4H3/t21-,22-,23+/m0/s1
InChIKey
JUCCYWMJUOYJJJ-RJGXRXQPSA-N
Compound name
(3S,5S)-3-[(R)-hydroxy(phenyl)methyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.22604 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.23332 210.8
[M+Na]+ 479.21526 214.5
[M-H]- 455.21876 215.6
[M+NH4]+ 474.25986 215.4
[M+K]+ 495.18920 211.3
[M+H-H2O]+ 439.22330 199.2
[M+HCOO]- 501.22424 223.4
[M+CH3COO]- 515.23989 234.9
[M+Na-2H]- 477.20071 206.1
[M]+ 456.22549 214.0
[M]- 456.22659 214.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.