CID 461628

Bdbm302

Structural Information

Molecular Formula
C32H52N4O6S2
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)C4CCSCC4)O
InChI
InChI=1S/C32H52N4O6S2/c1-22(2)29-28(13-18-44(29,40)41)42-31(39)33-25(19-23-9-7-6-8-10-23)27(37)21-36-15-14-35(24-11-16-43-17-12-24)20-26(36)30(38)34-32(3,4)5/h6-10,22,24-29,37H,11-21H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
MKHHRMQNGQGAQQ-MUPNWXRXSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(thian-4-yl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3328 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.34008 243.0
[M+Na]+ 675.32202 236.6
[M-H]- 651.32552 246.3
[M+NH4]+ 670.36662 242.5
[M+K]+ 691.29596 234.3
[M+H-H2O]+ 635.33006 236.1
[M+HCOO]- 697.33100 237.1
[M+CH3COO]- 711.34665 266.0
[M+Na-2H]- 673.30747 236.9
[M]+ 652.33225 239.0
[M]- 652.33335 239.0
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.