CID 117700

Dtxsid6067171

Structural Information

Molecular Formula
C26H31N2O6S4
SMILES
CC(=CC1=[N+](C2=CC=CC=C2S1)CCCCS(=O)(=O)O)C=C3N(C4=CC=CC=C4S3)CCCCS(=O)(=O)O
InChI
InChI=1S/C26H30N2O6S4/c1-20(18-25-27(14-6-8-16-37(29,30)31)21-10-2-4-12-23(21)35-25)19-26-28(15-7-9-17-38(32,33)34)22-11-3-5-13-24(22)36-26/h2-5,10-13,18-19H,6-9,14-17H2,1H3,(H-,29,30,31,32,33,34)/p+1
InChIKey
KQZUEJLBXTXXQK-UHFFFAOYSA-O
Compound name
4-[2-[2-methyl-3-[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

595.1065 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.11378 225.2
[M+Na]+ 618.09572 233.0
[M+NH4]+ 613.14032 229.4
[M+K]+ 634.06966 225.6
[M-H]- 594.09922 225.3
[M+Na-2H]- 616.08117 226.3
[M]+ 595.10595 228.0
[M]- 595.10705 228.0
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

patents stripe