CID 163042

64285-48-9

Structural Information

Molecular Formula
C29H33N2O3S3
SMILES
CCN1C2=CC=CC=C2SC1=CC3=CC(=CC4=[N+](C5=CC=CC=C5S4)CCCS(=O)(=O)O)CC(C3)(C)C
InChI
InChI=1S/C29H32N2O3S3/c1-4-30-23-10-5-7-12-25(23)35-27(30)17-21-16-22(20-29(2,3)19-21)18-28-31(14-9-15-37(32,33)34)24-11-6-8-13-26(24)36-28/h5-8,10-13,16-18H,4,9,14-15,19-20H2,1-3H3/p+1
InChIKey
YRFUOEGOPWKHQT-UHFFFAOYSA-O
Compound name
3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
Patents

553.16534 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.17262 219.8
[M+Na]+ 576.15456 232.7
[M+NH4]+ 571.19916 228.7
[M+K]+ 592.12850 221.5
[M-H]- 552.15806 225.0
[M+Na-2H]- 574.14001 226.4
[M]+ 553.16479 225.0
[M]- 553.16589 225.0
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