CID 3024837

Einecs 306-634-7

Structural Information

Molecular Formula
C27H40N2O2
SMILES
CCCCCCC(C)OC1=CC2=CC(=CN=C2C=C1)C(=O)CCC3CCNCC3CC
InChI
InChI=1S/C27H40N2O2/c1-4-6-7-8-9-20(3)31-25-11-12-26-23(17-25)16-24(19-29-26)27(30)13-10-22-14-15-28-18-21(22)5-2/h11-12,16-17,19-22,28H,4-10,13-15,18H2,1-3H3
InChIKey
XJGOFENOCBNGNZ-UHFFFAOYSA-N
Compound name
3-(3-ethylpiperidin-4-yl)-1-(6-octan-2-yloxyquinolin-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.309 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.316276 211.9
[M+Na]+ 447.298218 212.6
[M-H]- 423.301724 212.4
[M+NH4]+ 442.342823 218.8
[M+K]+ 463.272158 206.0
[M+H-H2O]+ 407.306260 200.6
[M+HCOO]- 469.307201 221.3
[M+CH3COO]- 483.322851 230.5
[M+Na-2H]- 445.283666 208.2
[M]+ 424.30845142 210.8
[M]- 424.30954858 210.8
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.