CID 3071167

N-(3-mercaptopropionyl)methionine thiobenzoate

Structural Information

Molecular Formula
C15H19NO4S2
SMILES
CSCC[C@@H](C(=O)O)NC(=O)CCSC(=O)C1=CC=CC=C1
InChI
InChI=1S/C15H19NO4S2/c1-21-9-7-12(14(18)19)16-13(17)8-10-22-15(20)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKey
VEPQNNJPTNROPK-LBPRGKRZSA-N
Compound name
(2S)-2-(3-benzoylsulfanylpropanoylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

341.07556 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08284 175.5
[M+Na]+ 364.06478 181.5
[M+NH4]+ 359.10938 180.6
[M+K]+ 380.03872 174.5
[M-H]- 340.06828 174.9
[M+Na-2H]- 362.05023 177.2
[M]+ 341.07501 176.6
[M]- 341.07611 176.6
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

patents stripe