CID 11953835

S-(2-methylpropionyl)-dihydrolipoamide-e

Structural Information

Molecular Formula

C₁₂H₂₃NO₂S₂

SMILES

CC(C)C(=O)SCCC(CCCCC(=O)N)S

InChI

InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)

InChIKey

UEFURMXXHJCLJP-UHFFFAOYSA-N

Compound name

S-(8-amino-8-oxo-3-sulfanyloctyl) 2-methylpropanethioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 3
Patents: 277.11703 Da
Monoisotopic Mass: 2.3
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]+	278.12431	165.6
[M+Na]+	300.10625	168.1
[M-H]-	276.10975	163.7
[M+NH4]+	295.15085	181.1
[M+K]+	316.08019	164.6
[M+H-H2O]+	260.11429	158.7
[M+HCOO]-	322.11523	172.6
[M+CH3COO]-	336.13088	202.5
[M+Na-2H]-	298.09170	159.4
[M]+	277.11648	168.6
[M]-	277.11758	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe