CID 49767686

Refchem:1093246

Structural Information

Molecular Formula

C₁₉H₂₂O₅

SMILES

CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C

InChI

InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3

InChIKey

GQNWYSYOSQOHAT-UHFFFAOYSA-N

Compound name

7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 330.14673 Da
Monoisotopic Mass: 2.9
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]+	331.154006	175.7
[M+Na]+	353.135948	186.2
[M-H]-	329.139454	185.8
[M+NH4]+	348.180553	185.8
[M+K]+	369.109888	186.1
[M+H-H2O]+	313.143990	168.8
[M+HCOO]-	375.144931	193.8
[M+CH3COO]-	389.160581	214.5
[M+Na-2H]-	351.121396	179.9
[M]+	330.14618142	186.8
[M]-	330.14727858	186.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe