CID 11366

Cyclovalone

Structural Information

Molecular Formula

C₂₂H₂₂O₅

SMILES

COC1=C(C=CC(=C1)C=C2CCCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O

InChI

InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3

InChIKey

DHKKONBXGAAFTB-UHFFFAOYSA-N

Compound name

2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 31
References: 490
Patents: 366.14673 Da
Monoisotopic Mass: 4.3
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]+	367.154006	186.5
[M+Na]+	389.135948	192.9
[M-H]-	365.139454	193.5
[M+NH4]+	384.180553	197.5
[M+K]+	405.109888	187.3
[M+H-H2O]+	349.143990	177.7
[M+HCOO]-	411.144931	203.6
[M+CH3COO]-	425.160581	212.6
[M+Na-2H]-	387.121396	184.9
[M]+	366.14618142	185.0
[M]-	366.14727858	185.0

Literature stripe

literature stripe

Patent stripe

patents stripe