CID 94170

Mycobacidin

Structural Information

Molecular Formula

C₉H₁₅NO₃S

SMILES

C1C(=O)NC(S1)CCCCCC(=O)O

InChI

InChI=1S/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)

InChIKey

CSOJYIADHHNGRM-UHFFFAOYSA-N

Compound name

6-(4-oxo-1,3-thiazolidin-2-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 17
References: 570
Patents: 217.07727 Da
Monoisotopic Mass: 1.3
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]+	218.084546	149.5
[M+Na]+	240.066488	155.1
[M-H]-	216.069994	148.4
[M+NH4]+	235.111093	167.4
[M+K]+	256.040428	151.9
[M+H-H2O]+	200.074530	143.8
[M+HCOO]-	262.075471	162.3
[M+CH3COO]-	276.091121	179.7
[M+Na-2H]-	238.051936	147.5
[M]+	217.07672142	149.0
[M]-	217.07781858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe