CID 12885663

Brn 4707094

Structural Information

Molecular Formula
C22H27NO
SMILES
CCCCOC1=CC=C(C=C1)[C@@H]2[C@H]3CCCN[C@H]3C4=CC=CC=C24
InChI
InChI=1S/C22H27NO/c1-2-3-15-24-17-12-10-16(11-13-17)21-18-7-4-5-8-19(18)22-20(21)9-6-14-23-22/h4-5,7-8,10-13,20-23H,2-3,6,9,14-15H2,1H3/t20-,21+,22+/m1/s1
InChIKey
FKVJZEWHJURNAD-FSSWDIPSSA-N
Compound name
(4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.20926 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.21654 179.7
[M+Na]+ 344.19848 184.6
[M-H]- 320.20198 184.1
[M+NH4]+ 339.24308 195.5
[M+K]+ 360.17242 177.5
[M+H-H2O]+ 304.20652 170.8
[M+HCOO]- 366.20746 194.6
[M+CH3COO]- 380.22311 188.7
[M+Na-2H]- 342.18393 180.8
[M]+ 321.20871 176.5
[M]- 321.20981 176.5
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.