CID 57356178

Dtxsid201100352

Structural Information

Molecular Formula
C21H25N3O5S4
SMILES
CCN1CCSC1=CC=C2C(=O)N(C(=CC(=C3C(=O)N(C(=S)S3)CC(=O)O)OCC)S2)CC
InChI
InChI=1S/C21H25N3O5S4/c1-4-22-9-10-31-15(22)8-7-14-19(27)23(5-2)16(32-14)11-13(29-6-3)18-20(28)24(12-17(25)26)21(30)33-18/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,25,26)
InChIKey
OTOGCONQRAYBMC-UHFFFAOYSA-N
Compound name
2-[5-[1-ethoxy-2-[3-ethyl-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.0677 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.07498 222.8
[M+Na]+ 550.05692 230.0
[M-H]- 526.06042 226.0
[M+NH4]+ 545.10152 230.8
[M+K]+ 566.03086 220.4
[M+H-H2O]+ 510.06496 220.7
[M+HCOO]- 572.06590 218.0
[M+CH3COO]- 586.08155 233.8
[M+Na-2H]- 548.04237 211.4
[M]+ 527.06715 223.8
[M]- 527.06825 223.8
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

No patent data available for this compound.