CID 461624

Bdbm297

Structural Information

Molecular Formula
C33H54N4O6S
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)C4CCCCC4)O
InChI
InChI=1S/C33H54N4O6S/c1-23(2)30-29(16-19-44(30,41)42)43-32(40)34-26(20-24-12-8-6-9-13-24)28(38)22-37-18-17-36(25-14-10-7-11-15-25)21-27(37)31(39)35-33(3,4)5/h6,8-9,12-13,23,25-30,38H,7,10-11,14-22H2,1-5H3,(H,34,40)(H,35,39)/t26-,27-,28+,29+,30+/m0/s1
InChIKey
ORYDIKCVEIVVEP-ATAZIPLOSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-cyclohexylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3764 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.38368 244.9
[M+Na]+ 657.36562 238.4
[M-H]- 633.36912 249.3
[M+NH4]+ 652.41022 244.7
[M+K]+ 673.33956 236.9
[M+H-H2O]+ 617.37366 236.6
[M+HCOO]- 679.37460 243.4
[M+CH3COO]- 693.39025 266.0
[M+Na-2H]- 655.35107 236.5
[M]+ 634.37585 239.7
[M]- 634.37695 239.7
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.