CID 24833901

102906-54-7

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₄S

SMILES

C[C@@H]1[C@@H]2C(C(=O)N2C(=C1SC3CCNCC3)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C15H22N2O4S/c1-7-11-10(8(2)18)14(19)17(11)12(15(20)21)13(7)22-9-3-5-16-6-4-9/h7-11,16,18H,3-6H2,1-2H3,(H,20,21)/t7-,8-,10?,11-/m1/s1

InChIKey

JLTWSVCXBOMIAI-ZUCSDGAKSA-N

Compound name

(4R,5S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-piperidin-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: 326.13004 Da
Monoisotopic Mass: -1.6
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]+	327.137316	174.8
[M+Na]+	349.119258	177.2
[M-H]-	325.122764	174.5
[M+NH4]+	344.163863	180.7
[M+K]+	365.093198	176.4
[M+H-H2O]+	309.127300	163.0
[M+HCOO]-	371.128241	178.5
[M+CH3COO]-	385.143891	205.4
[M+Na-2H]-	347.104706	167.8
[M]+	326.12949142	180.7
[M]-	326.13058858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.