CID 5278506

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

Structural Information

Molecular Formula
C22H34N2O6
SMILES
CC(C)C[C@H]1C(=O)N(C(=O)[C@@H](N1CC2=CC=C(C=C2)OC)[C@@H](C(C)C)O)OCOC
InChI
InChI=1S/C22H34N2O6/c1-14(2)11-18-21(26)24(30-13-28-5)22(27)19(20(25)15(3)4)23(18)12-16-7-9-17(29-6)10-8-16/h7-10,14-15,18-20,25H,11-13H2,1-6H3/t18-,19-,20+/m0/s1
InChIKey
OPJQAQCMXRMVLB-SLFFLAALSA-N
Compound name
(3S,5S)-3-[(1R)-1-hydroxy-2-methylpropyl]-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

422.2417 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24898 201.4
[M+Na]+ 445.23092 205.4
[M-H]- 421.23442 203.3
[M+NH4]+ 440.27552 208.2
[M+K]+ 461.20486 203.7
[M+H-H2O]+ 405.23896 192.1
[M+HCOO]- 467.23990 213.0
[M+CH3COO]- 481.25555 230.9
[M+Na-2H]- 443.21637 195.1
[M]+ 422.24115 206.1
[M]- 422.24225 206.1
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.