CID 21149852

94769-28-5

Structural Information

Molecular Formula
C12H17NO6S
SMILES
CC(=O)SCCC(=O)N1C[C@H](CC[C@H]1C(=O)O)C(=O)O
InChI
InChI=1S/C12H17NO6S/c1-7(14)20-5-4-10(15)13-6-8(11(16)17)2-3-9(13)12(18)19/h8-9H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKey
DOCRUVNONSPWGF-IUCAKERBSA-N
Compound name
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.07767 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08495 167.3
[M+Na]+ 326.06689 172.3
[M+NH4]+ 321.11149 170.4
[M+K]+ 342.04083 169.8
[M-H]- 302.07039 163.2
[M+Na-2H]- 324.05234 165.4
[M]+ 303.07712 166.5
[M]- 303.07822 166.5
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.