CID 84570

14637-08-2

Structural Information

Molecular Formula
C26H31N2O5S3
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)OC)CC
InChI
InChI=1S/C26H30N2O5S3/c1-5-18(14-25-27(6-2)21-16-19(32-3)8-10-23(21)34-25)15-26-28(12-7-13-36(29,30)31)22-17-20(33-4)9-11-24(22)35-26/h8-11,14-17H,5-7,12-13H2,1-4H3/p+1
InChIKey
BPVXRCNZOAFWOB-UHFFFAOYSA-O
Compound name
3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.1395 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.14678 222.8
[M+Na]+ 570.12872 233.6
[M+NH4]+ 565.17332 228.6
[M+K]+ 586.10266 226.1
[M-H]- 546.13222 224.9
[M+Na-2H]- 568.11417 224.5
[M]+ 547.13895 226.4
[M]- 547.14005 226.4
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.