CID 10015003

Lactaronecatorin a

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC(CC1=C(COC1=O)CO)C2=CCC(C2)(C)C

InChI

InChI=1S/C15H22O3/c1-10(11-4-5-15(2,3)7-11)6-13-12(8-16)9-18-14(13)17/h4,10,16H,5-9H2,1-3H3

InChIKey

ASKJTZIKSPCIKT-UHFFFAOYSA-N

Compound name

4-[2-(4,4-dimethylcyclopenten-1-yl)propyl]-3-(hydroxymethyl)-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 250.15689 Da
Monoisotopic Mass: 1.6
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]+	251.164166	158.3
[M+Na]+	273.146108	165.4
[M-H]-	249.149614	164.6
[M+NH4]+	268.190713	179.3
[M+K]+	289.120048	163.7
[M+H-H2O]+	233.154150	154.2
[M+HCOO]-	295.155091	178.3
[M+CH3COO]-	309.170741	192.5
[M+Na-2H]-	271.131556	157.9
[M]+	250.15634142	159.7
[M]-	250.15743858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe