CID 129639

Diplodiol

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CC[C@@H]1CCC2=C([C@H]1O)C(=O)C(=CO2)CO

InChI

InChI=1S/C12H16O4/c1-2-7-3-4-9-10(11(7)14)12(15)8(5-13)6-16-9/h6-7,11,13-14H,2-5H2,1H3/t7-,11+/m1/s1

InChIKey

BFQQKLXDPGTJKC-HQJQHLMTSA-N

Compound name

(5S,6R)-6-ethyl-5-hydroxy-3-(hydroxymethyl)-5,6,7,8-tetrahydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 224.10486 Da
Monoisotopic Mass: 0.5
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]+	225.11214	146.5
[M+Na]+	247.09408	155.1
[M-H]-	223.09758	149.5
[M+NH4]+	242.13868	163.9
[M+K]+	263.06802	153.0
[M+H-H2O]+	207.10212	141.1
[M+HCOO]-	269.10306	164.2
[M+CH3COO]-	283.11871	185.9
[M+Na-2H]-	245.07953	151.8
[M]+	224.10431	147.1
[M]-	224.10541	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe