CID 14433040

Marasmen-3-one

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1(C2CC=C3COC4C3C2(CCC1=O)CO4)C

InChI

InChI=1S/C15H20O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10,12-13H,4-8H2,1-2H3

InChIKey

WLRHPKXUDFBEPM-UHFFFAOYSA-N

Compound name

5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 248.14125 Da
Monoisotopic Mass: 1.1
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]+	249.148526	153.8
[M+Na]+	271.130468	161.4
[M-H]-	247.133974	160.7
[M+NH4]+	266.175073	178.9
[M+K]+	287.104408	159.8
[M+H-H2O]+	231.138510	149.7
[M+HCOO]-	293.139451	167.7
[M+CH3COO]-	307.155101	166.4
[M+Na-2H]-	269.115916	158.0
[M]+	248.14070142	153.4
[M]-	248.14179858	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe