CID 3064787

Mg 28226

Structural Information

Molecular Formula
C19H27NO4S2
SMILES
CCCCOC(=O)[C@H](CCSC)NC(=O)CCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C19H27NO4S2/c1-3-4-12-24-18(22)16(10-13-25-2)20-17(21)11-14-26-19(23)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKey
MVORFGAHRQXXSO-INIZCTEOSA-N
Compound name
butyl (2S)-2-(3-benzoylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.13815 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14543 191.9
[M+Na]+ 420.12737 197.6
[M+NH4]+ 415.17197 196.6
[M+K]+ 436.10131 189.4
[M-H]- 396.13087 191.6
[M+Na-2H]- 418.11282 193.2
[M]+ 397.13760 193.1
[M]- 397.13870 193.1
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.