CID 3067447

81520-91-4

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SC3=CC=NC=C3)O
InChI
InChI=1S/C14H14N2O4S/c1-7(17)11-9-6-10(21-8-2-4-15-5-3-8)12(14(19)20)16(9)13(11)18/h2-5,7,9,11,17H,6H2,1H3,(H,19,20)/t7-,9-,11-/m1/s1
InChIKey
BHPPSVRPJRLQNG-BCMRRPTOSA-N
Compound name
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-4-ylsulfanyl-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

306.0674 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 166.3
[M+Na]+ 329.05662 171.8
[M-H]- 305.06012 168.5
[M+NH4]+ 324.10122 173.7
[M+K]+ 345.03056 171.3
[M+H-H2O]+ 289.06466 153.8
[M+HCOO]- 351.06560 176.1
[M+CH3COO]- 365.08125 202.2
[M+Na-2H]- 327.04207 163.4
[M]+ 306.06685 177.2
[M]- 306.06795 177.2
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.