CID 44151464

(2r)-2-acetamido-3-(3,4-dihydroxybutylsulfanyl)propanoic acid

Structural Information

Molecular Formula
C9H17NO5S
SMILES
CC(=O)N[C@@H](CSCCC(CO)O)C(=O)O
InChI
InChI=1S/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7?,8-/m0/s1
InChIKey
VGJNEDFZFZCLSX-MQWKRIRWSA-N
Compound name
(2R)-2-acetamido-3-(3,4-dihydroxybutylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

251.08275 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09003 157.2
[M+Na]+ 274.07197 159.7
[M-H]- 250.07547 152.4
[M+NH4]+ 269.11657 171.6
[M+K]+ 290.04591 157.9
[M+H-H2O]+ 234.08001 151.2
[M+HCOO]- 296.08095 168.2
[M+CH3COO]- 310.09660 188.7
[M+Na-2H]- 272.05742 153.9
[M]+ 251.08220 158.1
[M]- 251.08330 158.1
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