CID 5327352

Bdbm292

Structural Information

Molecular Formula
C30H50N4O6S
SMILES
CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)C(C)C)O
InChI
InChI=1S/C30H50N4O6S/c1-20(2)27-26(13-16-41(27,38)39)40-29(37)31-23(17-22-11-9-8-10-12-22)25(35)19-34-15-14-33(21(3)4)18-24(34)28(36)32-30(5,6)7/h8-12,20-21,23-27,35H,13-19H2,1-7H3,(H,31,37)(H,32,36)/t23-,24-,25+,26+,27+/m0/s1
InChIKey
OBYKBHXLZYEYIL-OFOQQJIRSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-propan-2-ylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.3451 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.35238 237.5
[M+Na]+ 617.33432 233.7
[M-H]- 593.33782 240.4
[M+NH4]+ 612.37892 239.8
[M+K]+ 633.30826 232.9
[M+H-H2O]+ 577.34236 230.4
[M+HCOO]- 639.34330 238.9
[M+CH3COO]- 653.35895 260.7
[M+Na-2H]- 615.31977 229.4
[M]+ 594.34455 237.3
[M]- 594.34565 237.3
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.