CID 21359

Prenisteine

Structural Information

Molecular Formula
C8H15NO2S
SMILES
CC(=CCSC[C@@H](C(=O)O)N)C
InChI
InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKey
ULHWZNASVJIOEM-ZETCQYMHSA-N
Compound name
(2R)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

105
Patents

189.08235 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.089626 144.2
[M+Na]+ 212.071568 148.8
[M-H]- 188.075074 142.2
[M+NH4]+ 207.116173 162.7
[M+K]+ 228.045508 146.6
[M+H-H2O]+ 172.079610 138.7
[M+HCOO]- 234.080551 158.2
[M+CH3COO]- 248.096201 182.6
[M+Na-2H]- 210.057016 141.9
[M]+ 189.08180142 143.8
[M]- 189.08289858 143.8
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

patents stripe