CID 461626

Bdbm299

Structural Information

Molecular Formula
C31H50N4O6S
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)C4CCC4)O
InChI
InChI=1S/C31H50N4O6S/c1-21(2)28-27(14-17-42(28,39)40)41-30(38)32-24(18-22-10-7-6-8-11-22)26(36)20-35-16-15-34(23-12-9-13-23)19-25(35)29(37)33-31(3,4)5/h6-8,10-11,21,23-28,36H,9,12-20H2,1-5H3,(H,32,38)(H,33,37)/t24-,25-,26+,27+,28+/m0/s1
InChIKey
WHDODXPIRGKCQX-UZSVIBPSSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-cyclobutylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

606.3451 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.35238 246.8
[M+Na]+ 629.33432 238.7
[M-H]- 605.33782 250.8
[M+NH4]+ 624.37892 241.0
[M+K]+ 645.30826 241.2
[M+H-H2O]+ 589.34236 231.5
[M+HCOO]- 651.34330 246.1
[M+CH3COO]- 665.35895 262.1
[M+Na-2H]- 627.31977 236.8
[M]+ 606.34455 252.0
[M]- 606.34565 252.0
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

patents stripe