CID 51597

72469-15-9

Structural Information

Molecular Formula

C₁₈H₂₆N₂O

SMILES

CC1=CC=C(C=C1)C(=O)NC2CCC[C@H]3[C@H]2CCN(C3)C

InChI

InChI=1S/C18H26N2O/c1-13-6-8-14(9-7-13)18(21)19-17-5-3-4-15-12-20(2)11-10-16(15)17/h6-9,15-17H,3-5,10-12H2,1-2H3,(H,19,21)/t15-,16-,17?/m1/s1

InChIKey

XSTDZAMTGIEXQR-YNPPLXCJSA-N

Compound name

N-[(4aR,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-methylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.2045 Da
Monoisotopic Mass: 3.2
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]+	287.211776	170.1
[M+Na]+	309.193718	173.1
[M-H]-	285.197224	174.6
[M+NH4]+	304.238323	184.8
[M+K]+	325.167658	168.8
[M+H-H2O]+	269.201760	161.1
[M+HCOO]-	331.202701	184.7
[M+CH3COO]-	345.218351	205.9
[M+Na-2H]-	307.179166	171.2
[M]+	286.20395142	163.0
[M]-	286.20504858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.