CID 3058743

Salnacedin

Structural Information

Molecular Formula
C12H13NO5S
SMILES
CC(=O)N[C@@H](CSC(=O)C1=CC=CC=C1O)C(=O)O
InChI
InChI=1S/C12H13NO5S/c1-7(14)13-9(11(16)17)6-19-12(18)8-4-2-3-5-10(8)15/h2-5,9,15H,6H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKey
VYPKEODFNOEZGS-VIFPVBQESA-N
Compound name
(2R)-2-acetamido-3-(2-hydroxybenzoyl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3327
Patents

283.05145 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.058726 162.1
[M+Na]+ 306.040668 166.4
[M-H]- 282.044174 162.6
[M+NH4]+ 301.085273 176.0
[M+K]+ 322.014608 163.9
[M+H-H2O]+ 266.048710 155.5
[M+HCOO]- 328.049651 175.7
[M+CH3COO]- 342.065301 195.4
[M+Na-2H]- 304.026116 160.3
[M]+ 283.05090142 163.5
[M]- 283.05199858 163.5
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