CID 5278524

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

Structural Information

Molecular Formula
C30H34N2O9S
SMILES
COCON1C(=O)[C@@H](N([C@H](C1=O)[C@@H](C2=CC=C(C=C2)OC)OS(=O)(=O)C)CC3=CC=C(C=C3)OC)CC4=CC=CC=C4
InChI
InChI=1S/C30H34N2O9S/c1-37-20-40-32-29(33)26(18-21-8-6-5-7-9-21)31(19-22-10-14-24(38-2)15-11-22)27(30(32)34)28(41-42(4,35)36)23-12-16-25(39-3)17-13-23/h5-17,26-28H,18-20H2,1-4H3/t26-,27-,28+/m0/s1
InChIKey
VKGLAGDVNPZJJX-HZFUHODCSA-N
Compound name
[(R)-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-(4-methoxyphenyl)methyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.1985 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.20578 239.9
[M+Na]+ 621.18772 242.9
[M-H]- 597.19122 248.7
[M+NH4]+ 616.23232 238.8
[M+K]+ 637.16166 240.3
[M+H-H2O]+ 581.19576 226.7
[M+HCOO]- 643.19670 248.7
[M+CH3COO]- 657.21235 257.2
[M+Na-2H]- 619.17317 237.2
[M]+ 598.19795 248.7
[M]- 598.19905 248.7
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.