CID 3608126

28784-39-6

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 231.9
[M+Na]+ 574.13888 240.3
[M-H]- 550.14238 236.4
[M+NH4]+ 569.18348 241.2
[M+K]+ 590.11282 225.9
[M+H-H2O]+ 534.14692 230.0
[M+HCOO]- 596.14786 231.7
[M+CH3COO]- 610.16351 236.1
[M+Na-2H]- 572.12433 232.8
[M]+ 551.14911 237.7
[M]- 551.15021 237.7
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.