CID 461625

Bdbm298

Structural Information

Molecular Formula
C32H52N4O6S
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)C4CCCC4)O
InChI
InChI=1S/C32H52N4O6S/c1-22(2)29-28(15-18-43(29,40)41)42-31(39)33-25(19-23-11-7-6-8-12-23)27(37)21-36-17-16-35(24-13-9-10-14-24)20-26(36)30(38)34-32(3,4)5/h6-8,11-12,22,24-29,37H,9-10,13-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
LETUUQQGDRSIEO-MUPNWXRXSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-cyclopentylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.3608 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.36808 243.0
[M+Na]+ 643.35002 237.8
[M-H]- 619.35352 249.0
[M+NH4]+ 638.39462 245.7
[M+K]+ 659.32396 236.8
[M+H-H2O]+ 603.35806 236.3
[M+HCOO]- 665.35900 244.3
[M+CH3COO]- 679.37465 262.2
[M+Na-2H]- 641.33547 233.6
[M]+ 620.36025 240.0
[M]- 620.36135 240.0
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.