CID 129320283

N-[(3r)-6-(5,6-dihydropyridin-2-yl)-7-hydroxy-8-[(2e)-1-hydroxybut-2-en-1-yl]-2-oxo-1,5-oxathiocan-3-yl]acetamide

Structural Information

Molecular Formula
C17H24N2O5S
SMILES
C/C=C/C(C1C(C(SC[C@@H](C(=O)O1)NC(=O)C)C2=NCCC=C2)O)O
InChI
InChI=1S/C17H24N2O5S/c1-3-6-13(21)15-14(22)16(11-7-4-5-8-18-11)25-9-12(17(23)24-15)19-10(2)20/h3-4,6-7,12-16,21-22H,5,8-9H2,1-2H3,(H,19,20)/b6-3+/t12-,13?,14?,15?,16?/m0/s1
InChIKey
GEYMJOTVBFUPPZ-IFDKKLSGSA-N
Compound name
N-[(3R)-6-(2,3-dihydropyridin-6-yl)-7-hydroxy-8-[(E)-1-hydroxybut-2-enyl]-2-oxo-1,5-oxathiocan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.1406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.147876 170.6
[M+Na]+ 391.129818 173.8
[M-H]- 367.133324 171.9
[M+NH4]+ 386.174423 174.6
[M+K]+ 407.103758 173.3
[M+H-H2O]+ 351.137860 166.2
[M+HCOO]- 413.138801 174.2
[M+CH3COO]- 427.154451 234.9
[M+Na-2H]- 389.115266 167.0
[M]+ 368.14005142 169.4
[M]- 368.14114858 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.