CID 3013722

Chembl368526

Structural Information

Molecular Formula
C22H16N4O6S4
SMILES
C1=CC(=CC=C1NC(=O)CN2C(=O)/C(=C\3/C(=O)N(C(=S)S3)CC(=O)NC4=CC=C(C=C4)O)/SC2=S)O
InChI
InChI=1S/C22H16N4O6S4/c27-13-5-1-11(2-6-13)23-15(29)9-25-19(31)17(35-21(25)33)18-20(32)26(22(34)36-18)10-16(30)24-12-3-7-14(28)8-4-12/h1-8,27-28H,9-10H2,(H,23,29)(H,24,30)/b18-17+
InChIKey
KMNJQXDTVGMXGK-ISLYRVAYSA-N
Compound name
2-[(5E)-5-[3-[2-(4-hydroxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

559.99524 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.00252 223.9
[M+Na]+ 582.98446 228.7
[M-H]- 558.98796 228.3
[M+NH4]+ 578.02906 227.5
[M+K]+ 598.95840 217.4
[M+H-H2O]+ 542.99250 219.9
[M+HCOO]- 604.99344 220.1
[M+CH3COO]- 619.00909 243.3
[M+Na-2H]- 580.96991 220.3
[M]+ 559.99469 220.7
[M]- 559.99579 220.7
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