CID 167829

19683-83-1

Structural Information

Molecular Formula

C₁₁H₂₂NO₅PS₂

SMILES

CCOP(=S)(OCC)SCC(=O)N[C@@H](C(C)C)C(=O)O

InChI

InChI=1S/C11H22NO5PS2/c1-5-16-18(19,17-6-2)20-7-9(13)12-10(8(3)4)11(14)15/h8,10H,5-7H2,1-4H3,(H,12,13)(H,14,15)/t10-/m0/s1

InChIKey

BAKCYWKIVVXZNA-JTQLQIEISA-N

Compound name

(2S)-2-[(2-diethoxyphosphinothioylsulfanylacetyl)amino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 343.0677 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	344.074976	174.2
[M+Na]+	366.056918	175.7
[M-H]-	342.060424	170.2
[M+NH4]+	361.101523	186.7
[M+K]+	382.030858	173.4
[M+H-H2O]+	326.064960	165.0
[M+HCOO]-	388.065901	186.1
[M+CH3COO]-	402.081551	209.8
[M+Na-2H]-	364.042366	168.5
[M]+	343.06715142	179.9
[M]-	343.06824858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.