CID 129907606

4-butylsulfanylcarbothioylsulfanyl-5-(2-hydroxyethylamino)-2-methyl-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C13H23NO4S3
SMILES
CCCCSC(=S)SC(CC(C)C(=O)O)C(=O)NCCO
InChI
InChI=1S/C13H23NO4S3/c1-3-4-7-20-13(19)21-10(8-9(2)12(17)18)11(16)14-5-6-15/h9-10,15H,3-8H2,1-2H3,(H,14,16)(H,17,18)
InChIKey
MOCANIORKKLVOL-UHFFFAOYSA-N
Compound name
4-butylsulfanylcarbothioylsulfanyl-5-(2-hydroxyethylamino)-2-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.07892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08620 178.7
[M+Na]+ 376.06814 178.5
[M-H]- 352.07164 172.9
[M+NH4]+ 371.11274 189.0
[M+K]+ 392.04208 171.9
[M+H-H2O]+ 336.07618 171.4
[M+HCOO]- 398.07712 176.4
[M+CH3COO]- 412.09277 208.8
[M+Na-2H]- 374.05359 172.2
[M]+ 353.07837 179.7
[M]- 353.07947 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.