CID 103312

Dtxsid6070271

Structural Information

Molecular Formula
C24H27N2O6S3
SMILES
CC1=CC2=C(C=C1)SC(=CC3=[N+](C4=CC=CC=C4C=C3)CCCS(=O)(=O)O)N2CCCS(=O)(=O)O
InChI
InChI=1S/C24H26N2O6S3/c1-18-8-11-23-22(16-18)26(13-5-15-35(30,31)32)24(33-23)17-20-10-9-19-6-2-3-7-21(19)25(20)12-4-14-34(27,28)29/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H-,27,28,29,30,31,32)/p+1
InChIKey
BSUPFFCHEVXXFV-UHFFFAOYSA-O
Compound name
3-[5-methyl-2-[[1-(3-sulfopropyl)quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.10315 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.11043 214.7
[M+Na]+ 558.09237 225.6
[M+NH4]+ 553.13697 219.8
[M+K]+ 574.06631 217.6
[M-H]- 534.09587 215.9
[M+Na-2H]- 556.07782 217.8
[M]+ 535.10260 218.1
[M]- 535.10370 218.1
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.