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 195.3
[M+Na]+ 420.12737 196.4
[M-H]- 396.13087 196.3
[M+NH4]+ 415.17197 205.9
[M+K]+ 436.10131 191.6
[M+H-H2O]+ 380.13541 186.8
[M+HCOO]- 442.13635 203.6
[M+CH3COO]- 456.15200 220.6
[M+Na-2H]- 418.11282 190.7
[M]+ 397.13760 201.5
[M]- 397.13870 201.5
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.