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]+ 369.14788 170.6
[M+Na]+ 391.12982 173.8
[M-H]- 367.13332 171.9
[M+NH4]+ 386.17442 174.6
[M+K]+ 407.10376 173.3
[M+H-H2O]+ 351.13786 166.2
[M+HCOO]- 413.13880 174.2
[M+CH3COO]- 427.15445 234.9
[M+Na-2H]- 389.11527 167.0
[M]+ 368.14005 169.4
[M]- 368.14115 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.