CID 461632

174173-77-4

Structural Information

Molecular Formula
C28H43N3O5S2
SMILES
C[C@H]1[C@H](CCO1)OC(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCS[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C28H43N3O5S2/c1-18-24(10-12-35-18)36-27(34)29-21(17-38-20-8-6-5-7-9-20)23(32)16-31-15-19-11-13-37-25(19)14-22(31)26(33)30-28(2,3)4/h5-9,18-19,21-25,32H,10-17H2,1-4H3,(H,29,34)(H,30,33)/t18-,19+,21-,22-,23+,24-,25-/m0/s1
InChIKey
UYIDPTWMZFMUKR-VUCAYNMSSA-N
Compound name
[(2S,3S)-2-methyloxolan-3-yl] N-[(2R,3R)-4-[(3aR,6S,7aS)-6-(tert-butylcarbamoyl)-3,3a,4,6,7,7a-hexahydro-2H-thieno[3,2-c]pyridin-5-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.2644 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.27168 230.9
[M+Na]+ 588.25362 227.5
[M-H]- 564.25712 235.9
[M+NH4]+ 583.29822 235.9
[M+K]+ 604.22756 225.8
[M+H-H2O]+ 548.26166 225.8
[M+HCOO]- 610.26260 229.6
[M+CH3COO]- 624.27825 250.4
[M+Na-2H]- 586.23907 224.8
[M]+ 565.26385 230.5
[M]- 565.26495 230.5
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.