CID 24839458

Brn 5760762

Structural Information

Molecular Formula
C21H25NO
SMILES
CC1=CC=C(C=C1)[C@@H]2[C@@H]3CCCN([C@@H]3C4=C2C=C(C=C4)OC)C
InChI
InChI=1S/C21H25NO/c1-14-6-8-15(9-7-14)20-18-5-4-12-22(2)21(18)17-11-10-16(23-3)13-19(17)20/h6-11,13,18,20-21H,4-5,12H2,1-3H3/t18-,20+,21+/m0/s1
InChIKey
MOGWQMLFHYNUGV-CEWLAPEOSA-N
Compound name
(4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.1936 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.20088 176.2
[M+Na]+ 330.18282 183.8
[M-H]- 306.18632 183.0
[M+NH4]+ 325.22742 193.9
[M+K]+ 346.15676 177.8
[M+H-H2O]+ 290.19086 167.6
[M+HCOO]- 352.19180 192.9
[M+CH3COO]- 366.20745 186.9
[M+Na-2H]- 328.16827 176.7
[M]+ 307.19305 175.2
[M]- 307.19415 175.2
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.