CID 5278519

[(r)-[(2s,6s)-6-isobutyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxo-piperazin-2-yl]-(4-methoxyphenyl)methyl] methanesulfonate

Structural Information

Molecular Formula
C27H36N2O9S
SMILES
CC(C)C[C@H]1C(=O)N(C(=O)[C@@H](N1CC2=CC=C(C=C2)OC)[C@@H](C3=CC=C(C=C3)OC)OS(=O)(=O)C)OCOC
InChI
InChI=1S/C27H36N2O9S/c1-18(2)15-23-26(30)29(37-17-34-3)27(31)24(28(23)16-19-7-11-21(35-4)12-8-19)25(38-39(6,32)33)20-9-13-22(36-5)14-10-20/h7-14,18,23-25H,15-17H2,1-6H3/t23-,24-,25+/m0/s1
InChIKey
JUAKHYSFMFHGQI-CCDWMCETSA-N
Compound name
[(R)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]-(4-methoxyphenyl)methyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.2142 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.22148 229.5
[M+Na]+ 587.20342 232.6
[M-H]- 563.20692 235.4
[M+NH4]+ 582.24802 230.6
[M+K]+ 603.17736 231.1
[M+H-H2O]+ 547.21146 218.4
[M+HCOO]- 609.21240 237.3
[M+CH3COO]- 623.22805 253.2
[M+Na-2H]- 585.18887 225.2
[M]+ 564.21365 240.1
[M]- 564.21475 240.1
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.