CID 118376

33006-80-3

Structural Information

Molecular Formula
C21H17N3O6S4
SMILES
CCN1C2=CC=CC=C2SC1=CC=C3C(=O)N(C(=C4C(=O)N(C(=S)S4)CC(=O)O)S3)CC(=O)O
InChI
InChI=1S/C21H17N3O6S4/c1-2-22-11-5-3-4-6-12(11)32-14(22)8-7-13-18(29)23(9-15(25)26)20(33-13)17-19(30)24(10-16(27)28)21(31)34-17/h3-8H,2,9-10H2,1H3,(H,25,26)(H,27,28)
InChIKey
OIVXXGLSVHGVOJ-UHFFFAOYSA-N
Compound name
2-[2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

535.0 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.00728 221.8
[M+Na]+ 557.98922 227.2
[M+NH4]+ 553.03382 224.4
[M+K]+ 573.96316 221.6
[M-H]- 533.99272 221.0
[M+Na-2H]- 555.97467 219.0
[M]+ 534.99945 223.4
[M]- 535.00055 223.4
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