CID 440566

S-(3-methylbutanoyl)-dihydrolipoamide-e

Structural Information

Molecular Formula

C₁₃H₂₅NO₂S₂

SMILES

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

InChI

InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)

InChIKey

KMUSXGCRMMQDBP-UHFFFAOYSA-N

Compound name

S-(8-amino-8-oxo-3-sulfanyloctyl) 3-methylbutanethioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 291.13266 Da
Monoisotopic Mass: 2.6
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]+	292.13994	169.8
[M+Na]+	314.12188	171.9
[M-H]-	290.12538	167.7
[M+NH4]+	309.16648	184.7
[M+K]+	330.09582	168.1
[M+H-H2O]+	274.12992	162.8
[M+HCOO]-	336.13086	176.5
[M+CH3COO]-	350.14651	205.4
[M+Na-2H]-	312.10733	163.2
[M]+	291.13211	173.2
[M]-	291.13321	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe