CID 112608

Einecs 263-950-7

Structural Information

Molecular Formula
C26H31N2O6S4
SMILES
CC(CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCC(C)S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C26H30N2O6S4/c1-18(16-25-27(14-12-19(2)37(29,30)31)21-8-4-6-10-23(21)35-25)17-26-28(15-13-20(3)38(32,33)34)22-9-5-7-11-24(22)36-26/h4-11,16-17,19-20H,12-15H2,1-3H3,(H-,29,30,31,32,33,34)/p+1
InChIKey
IZSOKOBGEPBPOF-UHFFFAOYSA-O
Compound name
4-[2-[2-methyl-3-[3-(3-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

595.1065 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.11378 236.6
[M+Na]+ 618.09572 240.5
[M-H]- 594.09922 236.8
[M+NH4]+ 613.14032 241.1
[M+K]+ 634.06966 227.2
[M+H-H2O]+ 578.10376 236.2
[M+HCOO]- 640.10470 228.6
[M+CH3COO]- 654.12035 235.6
[M+Na-2H]- 616.08117 241.1
[M]+ 595.10595 238.7
[M]- 595.10705 238.7
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