CID 101724723

Chembl3706517

Structural Information

Molecular Formula
C13H21NO5S
SMILES
CCC/C(=C\CCSC[C@@H](C(=O)O)NC(=O)C)/C(=O)O
InChI
InChI=1S/C13H21NO5S/c1-3-5-10(12(16)17)6-4-7-20-8-11(13(18)19)14-9(2)15/h6,11H,3-5,7-8H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/b10-6+/t11-/m0/s1
InChIKey
XRJGVUSSFXJCDM-RUYJGKKWSA-N
Compound name
(E)-5-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-propylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.11404 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12132 172.5
[M+Na]+ 326.10326 175.4
[M+NH4]+ 321.14786 175.0
[M+K]+ 342.07720 172.4
[M-H]- 302.10676 167.2
[M+Na-2H]- 324.08871 169.2
[M]+ 303.11349 171.0
[M]- 303.11459 171.0
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.