CID 3034705

65104-21-4

Structural Information

Molecular Formula
C34H39N2O4S2
SMILES
CCN1C2=CC3=C(C=C2SC1=CC(=CC4=[N+](C5=CC6=C(C=C5S4)OC7(O6)CCCCC7)CC)C)OC8(O3)CCCCC8
InChI
InChI=1S/C34H39N2O4S2/c1-4-35-23-18-25-27(39-33(37-25)12-8-6-9-13-33)20-29(23)41-31(35)16-22(3)17-32-36(5-2)24-19-26-28(21-30(24)42-32)40-34(38-26)14-10-7-11-15-34/h16-21H,4-15H2,1-3H3/q+1
InChIKey
DMNDRYJGFGJZLC-UHFFFAOYSA-N
Compound name
7-ethyl-6-[3-(7-ethylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazole-2,1'-cyclohexane]-6-ylidene)-2-methylprop-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

603.2351 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.24238 230.8
[M+Na]+ 626.22432 238.2
[M-H]- 602.22782 243.6
[M+NH4]+ 621.26892 242.2
[M+K]+ 642.19826 232.4
[M+H-H2O]+ 586.23236 232.4
[M+HCOO]- 648.23330 229.0
[M+CH3COO]- 662.24895 237.0
[M+Na-2H]- 624.20977 225.5
[M]+ 603.23455 234.0
[M]- 603.23565 234.0
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

No patent data available for this compound.