CID 1549120

Epalrestat

Structural Information

Molecular Formula
C15H13NO3S2
SMILES
C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O
InChI
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
InChIKey
CHNUOJQWGUIOLD-NFZZJPOKSA-N
Compound name
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

277
References

7449
Patents

319.0337 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04098 172.6
[M+Na]+ 342.02292 180.0
[M-H]- 318.02642 176.4
[M+NH4]+ 337.06752 187.5
[M+K]+ 357.99686 173.0
[M+H-H2O]+ 302.03096 166.7
[M+HCOO]- 364.03190 180.7
[M+CH3COO]- 378.04755 199.9
[M+Na-2H]- 340.00837 167.0
[M]+ 319.03315 172.8
[M]- 319.03425 172.8
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