CID 462736

Chembl75310

Structural Information

Molecular Formula
C34H51N5O6S
SMILES
CC1=NC=C(C=C1)CN2CCN([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/C34H51N5O6S/c1-23(2)31-30(14-17-46(31,43)44)45-33(42)36-27(18-25-10-8-7-9-11-25)29(40)22-39-16-15-38(20-26-13-12-24(3)35-19-26)21-28(39)32(41)37-34(4,5)6/h7-13,19,23,27-31,40H,14-18,20-22H2,1-6H3,(H,36,42)(H,37,41)/t27-,28-,29+,30+,31+/m0/s1
InChIKey
DGGXBEKTNLTNMJ-OXMBMXHISA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(6-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.356 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.36328 250.3
[M+Na]+ 680.34522 246.8
[M-H]- 656.34872 255.3
[M+NH4]+ 675.38982 248.3
[M+K]+ 696.31916 244.7
[M+H-H2O]+ 640.35326 241.1
[M+HCOO]- 702.35420 251.5
[M+CH3COO]- 716.36985 271.2
[M+Na-2H]- 678.33067 243.6
[M]+ 657.35545 250.3
[M]- 657.35655 250.3
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.