CID 103179

65104-20-3

Structural Information

Molecular Formula
C35H41N2O4S2
SMILES
CCC(=CC1=[N+](C2=CC3=C(C=C2S1)OC4(O3)CCCCC4)CC)C=C5N(C6=CC7=C(C=C6S5)OC8(O7)CCCCC8)CC
InChI
InChI=1S/C35H41N2O4S2/c1-4-23(17-32-36(5-2)24-19-26-28(21-30(24)42-32)40-34(38-26)13-9-7-10-14-34)18-33-37(6-3)25-20-27-29(22-31(25)43-33)41-35(39-27)15-11-8-12-16-35/h17-22H,4-16H2,1-3H3/q+1
InChIKey
MIKDXPRCLWLAQJ-UHFFFAOYSA-N
Compound name
7-ethyl-6-[2-[(7-ethylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazole-2,1'-cyclohexane]-6-ylidene)methyl]but-1-enyl]spiro[[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-2,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.2508 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.25808 234.5
[M+Na]+ 640.24002 241.4
[M-H]- 616.24352 247.1
[M+NH4]+ 635.28462 245.3
[M+K]+ 656.21396 235.5
[M+H-H2O]+ 600.24806 235.9
[M+HCOO]- 662.24900 232.4
[M+CH3COO]- 676.26465 240.3
[M+Na-2H]- 638.22547 228.7
[M]+ 617.25025 237.8
[M]- 617.25135 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.