CID 6446574

Nk 1901

Structural Information

Molecular Formula
C21H20N2O5S3
SMILES
CC1=CC2=C(C=C1)N(/C(=C\C=C\C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)/S2)CCC(=O)O
InChI
InChI=1S/C21H20N2O5S3/c1-13-6-7-14-16(12-13)30-17(22(14)10-8-18(24)25)5-3-2-4-15-20(28)23(21(29)31-15)11-9-19(26)27/h2-7,12H,8-11H2,1H3,(H,24,25)(H,26,27)/b3-2+,15-4-,17-5+
InChIKey
LEKUJPLNTYXVHZ-UMWQXFNESA-N
Compound name
3-[(2E)-2-[(E,4Z)-4-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.05344 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.06072 209.9
[M+Na]+ 499.04266 216.2
[M-H]- 475.04616 210.7
[M+NH4]+ 494.08726 219.4
[M+K]+ 515.01660 206.9
[M+H-H2O]+ 459.05070 206.4
[M+HCOO]- 521.05164 208.1
[M+CH3COO]- 535.06729 226.3
[M+Na-2H]- 497.02811 201.6
[M]+ 476.05289 212.1
[M]- 476.05399 212.1
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

No patent data available for this compound.