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 222.5
[M+Na]+ 558.09237 228.4
[M-H]- 534.09587 223.7
[M+NH4]+ 553.13697 227.9
[M+K]+ 574.06631 214.4
[M+H-H2O]+ 518.10041 219.4
[M+HCOO]- 580.10135 220.4
[M+CH3COO]- 594.11700 227.5
[M+Na-2H]- 556.07782 228.8
[M]+ 535.10260 225.9
[M]- 535.10370 225.9
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.