CID 7018740

(2r)-2-{[(tert-butoxy)carbonyl]amino}-3-(ethylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C10H19NO4S
SMILES
CCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
InChIKey
IBCCMMVPGKVLAX-ZETCQYMHSA-N
Compound name
(2R)-3-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

249.10349 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.110766 158.5
[M+Na]+ 272.092708 162.5
[M-H]- 248.096214 156.8
[M+NH4]+ 267.137313 175.0
[M+K]+ 288.066648 161.7
[M+H-H2O]+ 232.100750 152.9
[M+HCOO]- 294.101691 171.7
[M+CH3COO]- 308.117341 192.3
[M+Na-2H]- 270.078156 157.6
[M]+ 249.10294142 162.2
[M]- 249.10403858 162.2
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