CID 3608126

3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

Structural Information

Molecular Formula
C29H31N2O3S3
SMILES
CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)O)C=C4N(C5=C(S4)C=CC(=C5)C)CC
InChI
InChI=1S/C29H30N2O3S3/c1-4-21(18-27-30(5-2)24-17-20(3)11-13-25(24)35-27)19-28-31(15-8-16-37(32,33)34)29-23-10-7-6-9-22(23)12-14-26(29)36-28/h6-7,9-14,17-19H,4-5,8,15-16H2,1-3H3/p+1
InChIKey
BCJMYXULAHGVFY-UHFFFAOYSA-O
Compound name
3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.14966 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15694 221.3
[M+Na]+ 574.13888 234.6
[M+NH4]+ 569.18348 229.0
[M+K]+ 590.11282 225.1
[M-H]- 550.14238 225.5
[M+Na-2H]- 572.12433 225.0
[M]+ 551.14911 226.1
[M]- 551.15021 226.1
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.