CID 53164

Bis(3-dimethylaminomethyl-5-indolyl)sulfone methosulfate

Structural Information

Molecular Formula
C24H32N4O2S
SMILES
C[N+](C)(C)CC1=CC2=C(C=C1)NC=C2S(=O)(=O)C3=CNC4=C3C=C(C=C4)C[N+](C)(C)C
InChI
InChI=1S/C24H32N4O2S/c1-27(2,3)15-17-7-9-21-19(11-17)23(13-25-21)31(29,30)24-14-26-22-10-8-18(12-20(22)24)16-28(4,5)6/h7-14,25-26H,15-16H2,1-6H3/q+2
InChIKey
BOQDPXVXJRVTOW-UHFFFAOYSA-N
Compound name
trimethyl-[[3-[[5-[(trimethylazaniumyl)methyl]-1H-indol-3-yl]sulfonyl]-1H-indol-5-yl]methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2246 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23188 205.2
[M+Na]+ 463.21382 213.5
[M-H]- 439.21732 213.1
[M+NH4]+ 458.25842 217.7
[M+K]+ 479.18776 196.9
[M+H-H2O]+ 423.22186 203.6
[M+HCOO]- 485.22280 219.1
[M+CH3COO]- 499.23845 219.6
[M+Na-2H]- 461.19927 216.7
[M]+ 440.22405 209.1
[M]- 440.22515 209.1
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.