CID 44358235

Brn 5761843

Structural Information

Molecular Formula
C22H27NO
SMILES
CC(C)C1=CC=C(C=C1)[C@H]2[C@@H]3CCCN[C@@H]3C4=C2C=C(C=C4)OC
InChI
InChI=1S/C22H27NO/c1-14(2)15-6-8-16(9-7-15)21-19-5-4-12-23-22(19)18-11-10-17(24-3)13-20(18)21/h6-11,13-14,19,21-23H,4-5,12H2,1-3H3/t19-,21-,22+/m0/s1
InChIKey
OLQQQPDTHCIYAT-ILWGZMRPSA-N
Compound name
(4aS,5R,9bS)-7-methoxy-5-(4-propan-2-ylphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.20926 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.216536 180.5
[M+Na]+ 344.198478 186.0
[M-H]- 320.201984 185.4
[M+NH4]+ 339.243083 196.5
[M+K]+ 360.172418 179.5
[M+H-H2O]+ 304.206520 172.1
[M+HCOO]- 366.207461 194.3
[M+CH3COO]- 380.223111 189.7
[M+Na-2H]- 342.183926 179.7
[M]+ 321.20871142 177.1
[M]- 321.20980858 177.1
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

No patent data available for this compound.