CID 488088

Chembl301193

Structural Information

Molecular Formula
C35H54N4O6S2
SMILES
CCC1=CC=C(S1)CCN2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@@H]4CCS(=O)(=O)[C@@H]4C(C)C)O
InChI
InChI=1S/C35H54N4O6S2/c1-7-26-13-14-27(46-26)15-17-38-18-19-39(29(22-38)33(41)37-35(4,5)6)23-30(40)28(21-25-11-9-8-10-12-25)36-34(42)45-31-16-20-47(43,44)32(31)24(2)3/h8-14,24,28-32,40H,7,15-23H2,1-6H3,(H,36,42)(H,37,41)/t28-,29-,30+,31+,32+/m0/s1
InChIKey
XWDZZONMJRJYLZ-PCYHVKPNSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[2-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.34845 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.35573 256.4
[M+Na]+ 713.33767 252.2
[M-H]- 689.34117 261.9
[M+NH4]+ 708.38227 257.0
[M+K]+ 729.31161 249.6
[M+H-H2O]+ 673.34571 250.5
[M+HCOO]- 735.34665 254.7
[M+CH3COO]- 749.36230 273.3
[M+Na-2H]- 711.32312 248.5
[M]+ 690.34790 258.8
[M]- 690.34900 258.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.