CID 5289489

Toto-1

Structural Information

Molecular Formula
C49H58N6S2
SMILES
CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18
InChI
InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
InChIKey
RUIOCPBCVXVVMB-UHFFFAOYSA-N
Compound name
3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

89
References

1
Patents

794.41644 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.42372 284.7
[M+Na]+ 817.40566 284.2
[M-H]- 793.40916 293.8
[M+NH4]+ 812.45026 281.5
[M+K]+ 833.37960 256.1
[M+H-H2O]+ 777.41370 279.6
[M+HCOO]- 839.41464 283.3
[M+CH3COO]- 853.43029 271.8
[M+Na-2H]- 815.39111 291.3
[M]+ 794.41589 284.1
[M]- 794.41699 284.1
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.