CID 119359736

1825160-93-7

Structural Information

Molecular Formula
C11H21NO3S
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)CCCCSC
InChI
InChI=1S/C11H21NO3S/c1-8(2)10(11(14)15)12-9(13)6-4-5-7-16-3/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKey
FNCHLEACBNBJNI-JTQLQIEISA-N
Compound name
(2S)-3-methyl-2-(5-methylsulfanylpentanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.12422 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13150 160.3
[M+Na]+ 270.11344 163.3
[M-H]- 246.11694 158.3
[M+NH4]+ 265.15804 176.6
[M+K]+ 286.08738 161.7
[M+H-H2O]+ 230.12148 154.1
[M+HCOO]- 292.12242 173.3
[M+CH3COO]- 306.13807 195.2
[M+Na-2H]- 268.09889 156.7
[M]+ 247.12367 162.9
[M]- 247.12477 162.9
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.