CID 43043

59547-52-3

Structural Information

Molecular Formula

C₁₂H₂₁NO₃S₂

SMILES

C1CSSC1CCCCC(=O)NCCCC(=O)O

InChI

InChI=1S/C12H21NO3S2/c14-11(13-8-3-6-12(15)16)5-2-1-4-10-7-9-17-18-10/h10H,1-9H2,(H,13,14)(H,15,16)

InChIKey

PZSMUPGANZGPBF-UHFFFAOYSA-N

Compound name

4-[5-(dithiolan-3-yl)pentanoylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2772
Patents: 291.09628 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]+	292.10356	168.3
[M+Na]+	314.08550	170.8
[M-H]-	290.08900	168.5
[M+NH4]+	309.13010	184.5
[M+K]+	330.05944	166.7
[M+H-H2O]+	274.09354	161.9
[M+HCOO]-	336.09448	176.9
[M+CH3COO]-	350.11013	197.1
[M+Na-2H]-	312.07095	164.1
[M]+	291.09573	169.2
[M]-	291.09683	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe