CID 5278521

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

Structural Information

Molecular Formula
C26H33FN2O8S
SMILES
CC(C)C[C@H]1C(=O)N(C(=O)[C@@H](N1CC2=CC=C(C=C2)OC)[C@@H](C3=CC(=CC=C3)F)OS(=O)(=O)C)OCOC
InChI
InChI=1S/C26H33FN2O8S/c1-17(2)13-22-25(30)29(36-16-34-3)26(31)23(28(22)15-18-9-11-21(35-4)12-10-18)24(37-38(5,32)33)19-7-6-8-20(27)14-19/h6-12,14,17,22-24H,13,15-16H2,1-5H3/t22-,23-,24+/m0/s1
InChIKey
FBLIBNSVDGDIBJ-KMDXXIMOSA-N
Compound name
[(R)-(3-fluorophenyl)-[(2S,6S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,5-dioxopiperazin-2-yl]methyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.19415 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.20143 226.6
[M+Na]+ 575.18337 230.6
[M-H]- 551.18687 231.4
[M+NH4]+ 570.22797 228.3
[M+K]+ 591.15731 228.0
[M+H-H2O]+ 535.19141 214.9
[M+HCOO]- 597.19235 233.6
[M+CH3COO]- 611.20800 250.7
[M+Na-2H]- 573.16882 221.7
[M]+ 552.19360 234.5
[M]- 552.19470 234.5
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.