CID 112602

63148-97-0

Structural Information

Molecular Formula
C23H27N2O8S4
SMILES
COC1=CC2=C(C=C1)SC(=CC3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)O)N2CCCS(=O)(=O)O
InChI
InChI=1S/C23H26N2O8S4/c1-32-16-5-7-20-18(13-16)24(9-3-11-36(26,27)28)22(34-20)15-23-25(10-4-12-37(29,30)31)19-14-17(33-2)6-8-21(19)35-23/h5-8,13-15H,3-4,9-12H2,1-2H3,(H-,26,27,28,29,30,31)/p+1
InChIKey
KTMSISMITPUNGF-UHFFFAOYSA-O
Compound name
3-[5-methoxy-2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

587.065 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.07228 225.7
[M+Na]+ 610.05422 233.9
[M+NH4]+ 605.09882 229.5
[M+K]+ 626.02816 227.4
[M-H]- 586.05772 225.6
[M+Na-2H]- 608.03967 226.2
[M]+ 587.06445 228.5
[M]- 587.06555 228.5
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