CID 461619

Bdbm294

Structural Information

Molecular Formula
C31H52N4O6S
SMILES
CC(C)CN1CCN([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/C31H52N4O6S/c1-21(2)18-34-14-15-35(25(19-34)29(37)33-31(5,6)7)20-26(36)24(17-23-11-9-8-10-12-23)32-30(38)41-27-13-16-42(39,40)28(27)22(3)4/h8-12,21-22,24-28,36H,13-20H2,1-7H3,(H,32,38)(H,33,37)/t24-,25-,26+,27+,28+/m0/s1
InChIKey
MKOFHUCSPZPDFD-UZSVIBPSSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(2-methylpropyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3608 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.36808 241.3
[M+Na]+ 631.35002 237.1
[M-H]- 607.35352 244.0
[M+NH4]+ 626.39462 243.0
[M+K]+ 647.32396 236.1
[M+H-H2O]+ 591.35806 234.1
[M+HCOO]- 653.35900 242.4
[M+CH3COO]- 667.37465 263.5
[M+Na-2H]- 629.33547 232.8
[M]+ 608.36025 241.5
[M]- 608.36135 241.5
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.