CID 131752060

Junicedral

Structural Information

Molecular Formula

C₂₀H₃₂O₂

SMILES

CC(CCC1C(=C)CCC2C1(CCCC2(C)C=O)C)CC=O

InChI

InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h13-15,17-18H,2,5-12H2,1,3-4H3

InChIKey

IGGYEFVJKTZVIB-UHFFFAOYSA-N

Compound name

1,4a-dimethyl-6-methylidene-5-(3-methyl-5-oxopentyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 304.24023 Da
Monoisotopic Mass: 4.6
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]+	305.247506	174.5
[M+Na]+	327.229448	178.8
[M-H]-	303.232954	177.2
[M+NH4]+	322.274053	194.6
[M+K]+	343.203388	174.8
[M+H-H2O]+	287.237490	169.2
[M+HCOO]-	349.238431	187.8
[M+CH3COO]-	363.254081	208.8
[M+Na-2H]-	325.214896	174.5
[M]+	304.23968142	171.8
[M]-	304.24077858	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe