CID 3070234

86063-67-4

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄S

SMILES

CC([C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)S[C@@H]3CCNC3)O

InChI

InChI=1S/C13H18N2O4S/c1-6(16)10-8-4-9(20-7-2-3-14-5-7)11(13(18)19)15(8)12(10)17/h6-8,10,14,16H,2-5H2,1H3,(H,18,19)/t6?,7-,8+,10+/m1/s1

InChIKey

BDOFXGSQITZDDB-JEEOTMLNSA-N

Compound name

(5S,6R)-6-(1-hydroxyethyl)-7-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-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: 298.09872 Da
Monoisotopic Mass: -2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.105996	167.0
[M+Na]+	321.087938	170.2
[M-H]-	297.091444	167.7
[M+NH4]+	316.132543	175.8
[M+K]+	337.061878	170.0
[M+H-H2O]+	281.095980	156.3
[M+HCOO]-	343.096921	173.7
[M+CH3COO]-	357.112571	198.1
[M+Na-2H]-	319.073386	160.1
[M]+	298.09817142	174.1
[M]-	298.09926858	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.