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]+ 304.121316 172.6
[M+Na]+ 326.103258 174.2
[M-H]- 302.106764 168.7
[M+NH4]+ 321.147863 185.5
[M+K]+ 342.077198 171.8
[M+H-H2O]+ 286.111300 166.1
[M+HCOO]- 348.112241 183.3
[M+CH3COO]- 362.127891 201.5
[M+Na-2H]- 324.088706 166.9
[M]+ 303.11349142 174.8
[M]- 303.11458858 174.8
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

No patent data available for this compound.