CID 5289084

(6s)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

Structural Information

Molecular Formula
C11H23NO3S3
SMILES
C(CCC(=O)O)C[C@@H](CCSCN)SSCCO
InChI
InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
InChIKey
BFRWEULQQALYNZ-JTQLQIEISA-N
Compound name
(6S)-8-(aminomethylsulfanyl)-6-(2-hydroxyethyldisulfanyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.084 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09128 166.4
[M+Na]+ 336.07322 167.7
[M-H]- 312.07672 160.3
[M+NH4]+ 331.11782 178.3
[M+K]+ 352.04716 160.1
[M+H-H2O]+ 296.08126 159.1
[M+HCOO]- 358.08220 166.7
[M+CH3COO]- 372.09785 201.6
[M+Na-2H]- 334.05867 161.9
[M]+ 313.08345 167.5
[M]- 313.08455 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.