CID 478185

2-[[5-(3,5-dichlorophenyl)sulfanyl-4-isopropyl-2-methyl-imidazol-1-yl]methoxy]ethyl 16-oxoheptadecanoate

Structural Information

Molecular Formula
C33H50Cl2N2O4S
SMILES
CC1=NC(=C(N1COCCOC(=O)CCCCCCCCCCCCCCC(=O)C)SC2=CC(=CC(=C2)Cl)Cl)C(C)C
InChI
InChI=1S/C33H50Cl2N2O4S/c1-25(2)32-33(42-30-22-28(34)21-29(35)23-30)37(27(4)36-32)24-40-19-20-41-31(39)18-16-14-12-10-8-6-5-7-9-11-13-15-17-26(3)38/h21-23,25H,5-20,24H2,1-4H3
InChIKey
DJNVPBREQWWKLA-UHFFFAOYSA-N
Compound name
2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methoxy]ethyl 16-oxoheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.2868 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.29408 255.8
[M+Na]+ 663.27602 258.4
[M-H]- 639.27952 257.8
[M+NH4]+ 658.32062 258.8
[M+K]+ 679.24996 250.1
[M+H-H2O]+ 623.28406 246.6
[M+HCOO]- 685.28500 255.8
[M+CH3COO]- 699.30065 265.5
[M+Na-2H]- 661.26147 242.9
[M]+ 640.28625 272.7
[M]- 640.28735 272.7
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.