CID 10610669

Helinorbisabone

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CC1=CC(=C(C=C1O)C(C)C(/C=C/C(=O)C)O)O

InChI

InChI=1S/C14H18O4/c1-8-6-14(18)11(7-13(8)17)10(3)12(16)5-4-9(2)15/h4-7,10,12,16-18H,1-3H3/b5-4+

InChIKey

QUWXRNSZOIJARN-SNAWJCMRSA-N

Compound name

(E)-6-(2,5-dihydroxy-4-methylphenyl)-5-hydroxyhept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.12051 Da
Monoisotopic Mass: 1.5
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]+	251.127786	156.9
[M+Na]+	273.109728	163.3
[M-H]-	249.113234	156.7
[M+NH4]+	268.154333	172.3
[M+K]+	289.083668	160.2
[M+H-H2O]+	233.117770	151.6
[M+HCOO]-	295.118711	173.5
[M+CH3COO]-	309.134361	191.1
[M+Na-2H]-	271.095176	155.2
[M]+	250.11996142	156.5
[M]-	250.12105858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe