CID 88223

19746-37-3

Structural Information

Molecular Formula
C11H20N2O5S
SMILES
CC(=O)NCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H20N2O5S/c1-7(14)12-6-19-5-8(9(15)16)13-10(17)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1
InChIKey
HLCTYBOTPCIHTG-QMMMGPOBSA-N
Compound name
(2R)-3-(acetamidomethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

292.10928 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.11656 168.0
[M+Na]+ 315.09850 170.5
[M-H]- 291.10200 166.0
[M+NH4]+ 310.14310 182.1
[M+K]+ 331.07244 169.9
[M+H-H2O]+ 275.10654 161.6
[M+HCOO]- 337.10748 181.2
[M+CH3COO]- 351.12313 202.1
[M+Na-2H]- 313.08395 166.4
[M]+ 292.10873 171.1
[M]- 292.10983 171.1
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.