CID 42470

Secoverine

Structural Information

Molecular Formula

C₂₂H₃₅NO₂

SMILES

CCN(CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC

InChI

InChI=1S/C22H35NO2/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3

InChIKey

WAVYHSURRZBQKO-UHFFFAOYSA-N

Compound name

1-cyclohexyl-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 25
References: 291
Patents: 345.26678 Da
Monoisotopic Mass: 5.1
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]+	346.274056	190.1
[M+Na]+	368.255998	189.8
[M-H]-	344.259504	195.4
[M+NH4]+	363.300603	202.8
[M+K]+	384.229938	187.5
[M+H-H2O]+	328.264040	180.8
[M+HCOO]-	390.264981	207.4
[M+CH3COO]-	404.280631	221.3
[M+Na-2H]-	366.241446	187.2
[M]+	345.26623142	189.4
[M]-	345.26732858	189.4

Literature stripe

literature stripe

Patent stripe

patents stripe