CID 169163

Dtxsid4067561

Structural Information

Molecular Formula
C26H29Cl2N2O6S4
SMILES
CC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCCCS(=O)(=O)O
InChI
InChI=1S/C26H28Cl2N2O6S4/c1-18(14-25-29(10-2-4-12-39(31,32)33)21-16-19(27)6-8-23(21)37-25)15-26-30(11-3-5-13-40(34,35)36)22-17-20(28)7-9-24(22)38-26/h6-9,14-17H,2-5,10-13H2,1H3,(H-,31,32,33,34,35,36)/p+1
InChIKey
YZCQPIXUPCHLBO-UHFFFAOYSA-O
Compound name
4-[5-chloro-2-[3-[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.02856 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.03584 244.6
[M+Na]+ 686.01778 253.8
[M+NH4]+ 681.06238 248.8
[M+K]+ 701.99172 244.8
[M-H]- 662.02128 244.7
[M+Na-2H]- 684.00323 244.6
[M]+ 663.02801 248.0
[M]- 663.02911 248.0
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.