CID 72359364

166596-68-5

Structural Information

Molecular Formula
C22H19N3O6S4
SMILES
CCN1C2=CC=CC=C2SC1=CC(=C3C(=O)N(C(=C4C(=O)N(C(=S)S4)CC(=O)O)S3)CC(=O)O)C
InChI
InChI=1S/C22H19N3O6S4/c1-3-23-12-6-4-5-7-13(12)33-14(23)8-11(2)17-19(30)24(9-15(26)27)21(34-17)18-20(31)25(10-16(28)29)22(32)35-18/h4-8H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)
InChIKey
NLBVDNLIVPMPQV-UHFFFAOYSA-N
Compound name
2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[1-(3-ethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

549.0157 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.02298 223.7
[M+Na]+ 572.00492 228.5
[M+NH4]+ 567.04952 226.1
[M+K]+ 587.97886 223.7
[M-H]- 548.00842 222.7
[M+Na-2H]- 569.99037 220.8
[M]+ 549.01515 225.1
[M]- 549.01625 225.1
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