CID 461616

Bdbm291

Structural Information

Molecular Formula
C35H60N4O6S
SMILES
CCCCCCCCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)O
InChI
InChI=1S/C35H60N4O6S/c1-7-8-9-10-11-15-19-38-20-21-39(29(24-38)33(41)37-35(4,5)6)25-30(40)28(23-27-16-13-12-14-17-27)36-34(42)45-31-18-22-46(43,44)32(31)26(2)3/h12-14,16-17,26,28-32,40H,7-11,15,18-25H2,1-6H3,(H,36,42)(H,37,41)/t28-,29-,30+,31+,32+/m0/s1
InChIKey
ODUDZQZUKNNLMD-PCYHVKPNSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-octylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.42334 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.43062 257.5
[M+Na]+ 687.41256 251.6
[M-H]- 663.41606 259.2
[M+NH4]+ 682.45716 256.9
[M+K]+ 703.38650 249.3
[M+H-H2O]+ 647.42060 249.2
[M+HCOO]- 709.42154 258.2
[M+CH3COO]- 723.43719 273.6
[M+Na-2H]- 685.39801 248.3
[M]+ 664.42279 259.3
[M]- 664.42389 259.3
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.