CID 4859

Platonin dichloride

Structural Information

Molecular Formula
C38H61N3S3
SMILES
CCCCCCCN1C(=CSC1=CC=C(C=CC2=[N+](C(=CS2)C)CCCCCCC)C3=[N+](C(=CS3)C)CCCCCCC)C
InChI
InChI=1S/C38H61N3S3/c1-7-10-13-16-19-26-39-32(4)29-42-36(39)24-22-35(38-41(34(6)31-44-38)28-21-18-15-12-9-3)23-25-37-40(33(5)30-43-37)27-20-17-14-11-8-2/h22-25,29-31H,7-21,26-28H2,1-6H3/q+2
InChIKey
FKFUHAJJKUCVRF-UHFFFAOYSA-N
Compound name
2-[3,5-bis(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-heptyl-4-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

40
References

378
Patents

655.4028 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.41008 254.9
[M+Na]+ 678.39202 265.6
[M+NH4]+ 673.43662 261.0
[M+K]+ 694.36596 255.5
[M-H]- 654.39552 260.6
[M+Na-2H]- 676.37747 256.0
[M]+ 655.40225 259.8
[M]- 655.40335 259.8
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

patents stripe