CID 42607724

Odoratol

Structural Information

Molecular Formula

C₁₇H₁₈O₅

SMILES

COC1=CC=C(C=C1)C[C@H](C(=O)C2=C(C=C(C=C2)OC)O)O

InChI

InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3/t16-/m1/s1

InChIKey

PPOABILDHKLUET-MRXNPFEDSA-N

Compound name

(2R)-2-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 302.11542 Da
Monoisotopic Mass: 3.1
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]+	303.12270	168.2
[M+Na]+	325.10464	174.6
[M-H]-	301.10814	172.5
[M+NH4]+	320.14924	181.7
[M+K]+	341.07858	172.0
[M+H-H2O]+	285.11268	160.7
[M+HCOO]-	347.11362	187.7
[M+CH3COO]-	361.12927	200.9
[M+Na-2H]-	323.09009	169.3
[M]+	302.11487	171.0
[M]-	302.11597	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe