CID 13892741

Dl-quadrone

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1(C[C@@]23[C@H]4CC[C@@H]1[C@H]2CC(=O)[C@@H]3COC4=O)C

InChI

InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m1/s1

InChIKey

BBIDMUQZCCGABN-DWJWARBKSA-N

Compound name

(1R,2R,5S,9R,12R)-13,13-dimethyl-7-oxatetracyclo[7.5.0.01,5.02,12]tetradecane-4,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 248.14125 Da
Monoisotopic Mass: 2.2
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]+	249.148526	154.5
[M+Na]+	271.130468	162.2
[M-H]-	247.133974	160.3
[M+NH4]+	266.175073	181.0
[M+K]+	287.104408	159.1
[M+H-H2O]+	231.138510	150.5
[M+HCOO]-	293.139451	168.3
[M+CH3COO]-	307.155101	166.8
[M+Na-2H]-	269.115916	156.9
[M]+	248.14070142	152.8
[M]-	248.14179858	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe