CID 5278525

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

Structural Information

Molecular Formula
C29H31FN2O8S
SMILES
COCON1C(=O)[C@@H](N([C@H](C1=O)[C@@H](C2=CC=C(C=C2)F)OS(=O)(=O)C)CC3=CC=C(C=C3)OC)CC4=CC=CC=C4
InChI
InChI=1S/C29H31FN2O8S/c1-37-19-39-32-28(33)25(17-20-7-5-4-6-8-20)31(18-21-9-15-24(38-2)16-10-21)26(29(32)34)27(40-41(3,35)36)22-11-13-23(30)14-12-22/h4-16,25-27H,17-19H2,1-3H3/t25-,26-,27+/m0/s1
InChIKey
BEGQRBJKSFMHOR-GMQQYTKMSA-N
Compound name
[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-fluorophenyl)methyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.1785 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.18578 237.3
[M+Na]+ 609.16772 241.4
[M-H]- 585.17122 245.0
[M+NH4]+ 604.21232 236.8
[M+K]+ 625.14166 237.4
[M+H-H2O]+ 569.17576 223.5
[M+HCOO]- 631.17670 245.3
[M+CH3COO]- 645.19235 254.7
[M+Na-2H]- 607.15317 234.0
[M]+ 586.17795 243.6
[M]- 586.17905 243.6
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.