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
1
Annotation Hits

0
References

3372
Patents

283.05145 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05873 162.1
[M+Na]+ 306.04067 166.4
[M-H]- 282.04417 162.6
[M+NH4]+ 301.08527 176.0
[M+K]+ 322.01461 163.9
[M+H-H2O]+ 266.04871 155.5
[M+HCOO]- 328.04965 175.7
[M+CH3COO]- 342.06530 195.4
[M+Na-2H]- 304.02612 160.3
[M]+ 283.05090 163.5
[M]- 283.05200 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