CID 5278523

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

Structural Information

Molecular Formula
C26H34N2O8S
SMILES
CC(C)[C@H]([C@H]1C(=O)N(C(=O)[C@@H](N1CC2=CC=C(C=C2)OC)CC3=CC=CC=C3)OCOC)OS(=O)(=O)C
InChI
InChI=1S/C26H34N2O8S/c1-18(2)24(36-37(5,31)32)23-26(30)28(35-17-33-3)25(29)22(15-19-9-7-6-8-10-19)27(23)16-20-11-13-21(34-4)14-12-20/h6-14,18,22-24H,15-17H2,1-5H3/t22-,23-,24+/m0/s1
InChIKey
HMRODSOTSCJBRW-KMDXXIMOSA-N
Compound name
[(1R)-1-[(2S,6S)-6-benzyl-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-3,5-dioxopiperazin-2-yl]-2-methylpropyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2036 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.21088 223.7
[M+Na]+ 557.19282 226.9
[M-H]- 533.19632 229.6
[M+NH4]+ 552.23742 225.9
[M+K]+ 573.16676 224.6
[M+H-H2O]+ 517.20086 212.8
[M+HCOO]- 579.20180 231.8
[M+CH3COO]- 593.21745 246.8
[M+Na-2H]- 555.17827 219.9
[M]+ 534.20305 232.1
[M]- 534.20415 232.1
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.