CID 53440927

72845-30-8

Structural Information

Molecular Formula
C31H37N2O5S3
SMILES
CCN1C2=CC(=C(C=C2SC1=CC3=CC(=CC4=[N+](C5=CC=CC=C5S4)CCCS(=O)(=O)O)CC(C3)(C)C)OC)OC
InChI
InChI=1S/C31H36N2O5S3/c1-6-32-24-17-25(37-4)26(38-5)18-28(24)40-29(32)15-21-14-22(20-31(2,3)19-21)16-30-33(12-9-13-41(34,35)36)23-10-7-8-11-27(23)39-30/h7-8,10-11,14-18H,6,9,12-13,19-20H2,1-5H3/p+1
InChIKey
RAAKOKNSYIYVMK-UHFFFAOYSA-O
Compound name
3-[2-[[3-[(3-ethyl-5,6-dimethoxy-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
1
Annotation Hits

0
References

0
Patents

613.18646 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.19374 244.3
[M+Na]+ 636.17568 251.3
[M-H]- 612.17918 250.2
[M+NH4]+ 631.22028 251.7
[M+K]+ 652.14962 238.0
[M+H-H2O]+ 596.18372 241.8
[M+HCOO]- 658.18466 243.5
[M+CH3COO]- 672.20031 245.6
[M+Na-2H]- 634.16113 245.2
[M]+ 613.18591 250.9
[M]- 613.18701 250.9
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.