CID 29559

Isoquinoline, 5,5'-oxybis(decahydro-2-ethyl-, dihydrobromide

Structural Information

Molecular Formula
C22H40N2O
SMILES
CCN1CCC2C(C1)CCCC2OC3CCCC4C3CCN(C4)CC
InChI
InChI=1S/C22H40N2O/c1-3-23-13-11-19-17(15-23)7-5-9-21(19)25-22-10-6-8-18-16-24(4-2)14-12-20(18)22/h17-22H,3-16H2,1-2H3
InChIKey
PJKAFPBFEUQQTI-UHFFFAOYSA-N
Compound name
2-ethyl-5-[(2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl)oxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.31406 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.32134 193.0
[M+Na]+ 371.30328 191.7
[M-H]- 347.30678 194.2
[M+NH4]+ 366.34788 204.3
[M+K]+ 387.27722 186.6
[M+H-H2O]+ 331.31132 181.4
[M+HCOO]- 393.31226 196.5
[M+CH3COO]- 407.32791 197.5
[M+Na-2H]- 369.28873 189.0
[M]+ 348.31351 181.2
[M]- 348.31461 181.2
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.