CID 11573476

Muricarpone b

Structural Information

Molecular Formula

C₁₉H₂₂O₅

SMILES

C1=CC(=C(C=C1CCCCC(=O)CCC2=CC(=C(C=C2)O)O)O)O

InChI

InChI=1S/C19H22O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,21-24H,1-5,8H2

InChIKey

UHRUXUCWHIGENP-UHFFFAOYSA-N

Compound name

1,7-bis(3,4-dihydroxyphenyl)heptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2
Patents: 330.14673 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]+	331.154006	177.8
[M+Na]+	353.135948	183.5
[M-H]-	329.139454	179.2
[M+NH4]+	348.180553	189.0
[M+K]+	369.109888	178.4
[M+H-H2O]+	313.143990	170.4
[M+HCOO]-	375.144931	194.5
[M+CH3COO]-	389.160581	202.8
[M+Na-2H]-	351.121396	177.4
[M]+	330.14618142	178.7
[M]-	330.14727858	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe