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]+ 322.216536 179.7
[M+Na]+ 344.198478 184.6
[M-H]- 320.201984 184.1
[M+NH4]+ 339.243083 195.5
[M+K]+ 360.172418 177.5
[M+H-H2O]+ 304.206520 170.8
[M+HCOO]- 366.207461 194.6
[M+CH3COO]- 380.223111 188.7
[M+Na-2H]- 342.183926 180.8
[M]+ 321.20871142 176.5
[M]- 321.20980858 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.