CID 6912289

Nk 2243

Structural Information

Molecular Formula
C26H28N2O3S3
SMILES
CCN\1C2=CC=CC=C2S/C1=C\C3=C/C(=C/C=C/4\C(=O)N(C(=S)S4)CCC(=O)O)/CC(C3)(C)C
InChI
InChI=1S/C26H28N2O3S3/c1-4-27-19-7-5-6-8-20(19)33-22(27)14-18-13-17(15-26(2,3)16-18)9-10-21-24(31)28(25(32)34-21)12-11-23(29)30/h5-10,13-14H,4,11-12,15-16H2,1-3H3,(H,29,30)/b17-9-,21-10+,22-14-
InChIKey
QRKRYWKKCQIBQW-TUWBBRRUSA-N
Compound name
3-[(5E)-5-[(2E)-2-[3-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.1262 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.13348 219.0
[M+Na]+ 535.11542 225.8
[M-H]- 511.11892 223.3
[M+NH4]+ 530.16002 229.9
[M+K]+ 551.08936 215.9
[M+H-H2O]+ 495.12346 215.2
[M+HCOO]- 557.12440 216.7
[M+CH3COO]- 571.14005 224.3
[M+Na-2H]- 533.10087 210.9
[M]+ 512.12565 219.3
[M]- 512.12675 219.3
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.