CID 461629

Bdbm303

Structural Information

Molecular Formula
C31H50N4O6S2
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)C4CCSC4)O
InChI
InChI=1S/C31H50N4O6S2/c1-21(2)28-27(12-16-43(28,39)40)41-30(38)32-24(17-22-9-7-6-8-10-22)26(36)19-35-14-13-34(23-11-15-42-20-23)18-25(35)29(37)33-31(3,4)5/h6-10,21,23-28,36H,11-20H2,1-5H3,(H,32,38)(H,33,37)/t23?,24-,25-,26+,27+,28+/m0/s1
InChIKey
WXZWZEOFGKINDU-KBSKDMDSSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(thiolan-3-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

638.3172 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.32448 242.6
[M+Na]+ 661.30642 237.7
[M-H]- 637.30992 247.6
[M+NH4]+ 656.35102 245.0
[M+K]+ 677.28036 236.0
[M+H-H2O]+ 621.31446 237.3
[M+HCOO]- 683.31540 239.5
[M+CH3COO]- 697.33105 262.2
[M+Na-2H]- 659.29187 235.2
[M]+ 638.31665 240.9
[M]- 638.31775 240.9
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.