CID 481478

Chembl74388

Structural Information

Molecular Formula
C24H32N4O2S
SMILES
CCCCCCCCSC1=NC=C(N1)CC2=CN(C=N2)CC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C24H32N4O2S/c1-3-4-5-6-7-8-13-31-24-25-15-21(27-24)14-22-17-28(18-26-22)16-19-9-11-20(12-10-19)23(29)30-2/h9-12,15,17-18H,3-8,13-14,16H2,1-2H3,(H,25,27)
InChIKey
WXOCADJWSDVPTI-UHFFFAOYSA-N
Compound name
methyl 4-[[4-[(2-octylsulfanyl-1H-imidazol-5-yl)methyl]imidazol-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.2246 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23188 207.6
[M+Na]+ 463.21382 214.7
[M-H]- 439.21732 211.6
[M+NH4]+ 458.25842 215.5
[M+K]+ 479.18776 207.5
[M+H-H2O]+ 423.22186 197.3
[M+HCOO]- 485.22280 221.3
[M+CH3COO]- 499.23845 225.4
[M+Na-2H]- 461.19927 201.9
[M]+ 440.22405 215.7
[M]- 440.22515 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.