CID 129320426

N-[(3r)-8-[(2e)-but-2-enoyl]-6-(5,6-dihydropyridin-2-yl)-2-oxo-4,8-dihydro-3h-1,5-oxathiocin-3-yl]acetamide

Structural Information

Molecular Formula
C17H20N2O4S
SMILES
C/C=C/C(=O)C1/C=C(\SC[C@@H](C(=O)O1)NC(=O)C)/C2=NCCC=C2
InChI
InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,15H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,16-9-/t13-,15?/m0/s1
InChIKey
MHBCDHASHKWNFW-HNNYIIFFSA-N
Compound name
N-[(3Z,7R)-2-[(E)-but-2-enoyl]-4-(2,3-dihydropyridin-6-yl)-8-oxo-6,7-dihydro-2H-1,5-oxathiocin-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

348.11438 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12166 168.2
[M+Na]+ 371.10360 172.0
[M-H]- 347.10710 170.8
[M+NH4]+ 366.14820 173.1
[M+K]+ 387.07754 171.6
[M+H-H2O]+ 331.11164 163.5
[M+HCOO]- 393.11258 173.7
[M+CH3COO]- 407.12823 234.7
[M+Na-2H]- 369.08905 165.4
[M]+ 348.11383 168.0
[M]- 348.11493 168.0
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.