CID 22291

Hexedine

Structural Information

Molecular Formula
C22H45N3
SMILES
CCCCC(CC)CN1CC2(CN(CN2C1)CC(CC)CCCC)C
InChI
InChI=1S/C22H45N3/c1-6-10-12-20(8-3)14-23-16-22(5)17-24(19-25(22)18-23)15-21(9-4)13-11-7-2/h20-21H,6-19H2,1-5H3
InChIKey
MSJBLPVXRJMJSY-UHFFFAOYSA-N
Compound name
2,6-bis(2-ethylhexyl)-7a-methyl-1,3,5,7-tetrahydroimidazo[1,5-c]imidazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

2510
Patents

351.36136 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.368636 198.5
[M+Na]+ 374.350578 200.6
[M-H]- 350.354084 196.7
[M+NH4]+ 369.395183 214.3
[M+K]+ 390.324518 196.9
[M+H-H2O]+ 334.358620 189.9
[M+HCOO]- 396.359561 209.7
[M+CH3COO]- 410.375211 220.2
[M+Na-2H]- 372.336026 191.9
[M]+ 351.36081142 200.2
[M]- 351.36190858 200.2
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

patents stripe