CID 44149850

Brn 5615465

Structural Information

Molecular Formula
C13H19NO6S
SMILES
CC(=O)SCCC(=O)N1CC[C@@](C[C@H]1C(=O)O)(C)C(=O)O
InChI
InChI=1S/C13H19NO6S/c1-8(15)21-6-3-10(16)14-5-4-13(2,12(19)20)7-9(14)11(17)18/h9H,3-7H2,1-2H3,(H,17,18)(H,19,20)/t9-,13+/m0/s1
InChIKey
CPQMTJLVVYLGLC-TVQRCGJNSA-N
Compound name
(2S,4R)-1-(3-acetylsulfanylpropanoyl)-4-methylpiperidine-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.09332 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10060 168.4
[M+Na]+ 340.08254 172.0
[M-H]- 316.08604 166.7
[M+NH4]+ 335.12714 182.0
[M+K]+ 356.05648 170.5
[M+H-H2O]+ 300.09058 163.5
[M+HCOO]- 362.09152 175.6
[M+CH3COO]- 376.10717 199.4
[M+Na-2H]- 338.06799 164.9
[M]+ 317.09277 169.1
[M]- 317.09387 169.1
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.