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 229.7
[M+Na]+ 570.12872 237.2
[M-H]- 546.13222 233.6
[M+NH4]+ 565.17332 238.1
[M+K]+ 586.10266 224.1
[M+H-H2O]+ 530.13676 227.6
[M+HCOO]- 592.13770 230.7
[M+CH3COO]- 606.15335 233.8
[M+Na-2H]- 568.11417 229.9
[M]+ 547.13895 237.7
[M]- 547.14005 237.8
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.