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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	308.200876	176.2
[M+Na]+	330.182818	183.8
[M-H]-	306.186324	183.0
[M+NH4]+	325.227423	193.9
[M+K]+	346.156758	177.8
[M+H-H2O]+	290.190860	167.6
[M+HCOO]-	352.191801	192.9
[M+CH3COO]-	366.207451	186.9
[M+Na-2H]-	328.168266	176.7
[M]+	307.19305142	175.2
[M]-	307.19414858	175.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.