CID 3073068

1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((1-acetyl-4-piperidinyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (5r-(5-alpha,6-alpha(r*)))-

Structural Information

Molecular Formula
C16H22N2O5S
SMILES
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SC3CCN(CC3)C(=O)C)O
InChI
InChI=1S/C16H22N2O5S/c1-8(19)13-11-7-12(14(16(22)23)18(11)15(13)21)24-10-3-5-17(6-4-10)9(2)20/h8,10-11,13,19H,3-7H2,1-2H3,(H,22,23)/t8-,11-,13-/m1/s1
InChIKey
RDJMXRLDENENAD-XTWCZFFVSA-N
Compound name
(5R,6S)-3-(1-acetylpiperidin-4-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.12494 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13222 180.9
[M+Na]+ 377.11416 182.7
[M-H]- 353.11766 181.7
[M+NH4]+ 372.15876 186.0
[M+K]+ 393.08810 183.2
[M+H-H2O]+ 337.12220 168.7
[M+HCOO]- 399.12314 184.9
[M+CH3COO]- 413.13879 212.2
[M+Na-2H]- 375.09961 173.1
[M]+ 354.12439 188.8
[M]- 354.12549 188.8
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.