CID 11953879

S-glutaryldihydrolipoamide

Structural Information

Molecular Formula

C₁₃H₂₃NO₄S₂

SMILES

C(CCC(=O)N)CC(CCSC(=O)CCCC(=O)O)S

InChI

InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)

InChIKey

PWTIHZUSTBSVGF-UHFFFAOYSA-N

Compound name

5-(8-amino-8-oxo-3-sulfanyloctyl)sulfanyl-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6
Patents: 321.10684 Da
Monoisotopic Mass: 1.1
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]+	322.11412	175.1
[M+Na]+	344.09606	176.5
[M-H]-	320.09956	171.3
[M+NH4]+	339.14066	187.7
[M+K]+	360.07000	172.1
[M+H-H2O]+	304.10410	167.9
[M+HCOO]-	366.10504	181.0
[M+CH3COO]-	380.12069	206.0
[M+Na-2H]-	342.08151	168.6
[M]+	321.10629	178.6
[M]-	321.10739	178.6

Literature stripe

literature stripe

Patent stripe

patents stripe