CID 44146399

90821-69-5

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄S₂

SMILES

C[C@H]([C@H]1[C@@H]2N(C1=O)C(=C(S2)SC3CCNCC3)C(=O)O)O

InChI

InChI=1S/C13H18N2O4S2/c1-6(16)8-10(17)15-9(12(18)19)13(21-11(8)15)20-7-2-4-14-5-3-7/h6-8,11,14,16H,2-5H2,1H3,(H,18,19)/t6-,8-,11-/m1/s1

InChIKey

IQAYVBOQSTUQBD-AZTOOPQRSA-N

Compound name

(5R,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-piperidin-4-ylsulfanyl-4-thia-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: 330.0708 Da
Monoisotopic Mass: -1.3
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]+	331.078076	166.9
[M+Na]+	353.060018	168.4
[M-H]-	329.063524	165.7
[M+NH4]+	348.104623	172.4
[M+K]+	369.033958	167.2
[M+H-H2O]+	313.068060	155.2
[M+HCOO]-	375.069001	166.0
[M+CH3COO]-	389.084651	202.7
[M+Na-2H]-	351.045466	160.9
[M]+	330.07025142	172.7
[M]-	330.07134858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.