CID 5278511

3-[(2-fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione

Structural Information

Molecular Formula
C25H31FN2O6
SMILES
CC(C)C[C@H]1C(=O)N(C(=O)[C@@H](N1CC2=CC=C(C=C2)OC)[C@@H](C3=CC=CC=C3F)O)OCOC
InChI
InChI=1S/C25H31FN2O6/c1-16(2)13-21-24(30)28(34-15-32-3)25(31)22(23(29)19-7-5-6-8-20(19)26)27(21)14-17-9-11-18(33-4)12-10-17/h5-12,16,21-23,29H,13-15H2,1-4H3/t21-,22-,23+/m0/s1
InChIKey
NIUHCRLQNVEBTI-RJGXRXQPSA-N
Compound name
(3S,5S)-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-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

474.2166 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.22388 214.3
[M+Na]+ 497.20582 218.9
[M-H]- 473.20932 218.1
[M+NH4]+ 492.25042 218.4
[M+K]+ 513.17976 215.3
[M+H-H2O]+ 457.21386 201.9
[M+HCOO]- 519.21480 225.8
[M+CH3COO]- 533.23045 238.8
[M+Na-2H]- 495.19127 208.3
[M]+ 474.21605 216.9
[M]- 474.21715 216.9
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.