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

195
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

literature stripe

Patent stripe

patents stripe