CID 458015

Nsc600835

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

CC1CC(OC2=C1C(=O)OC3=C2C=CC(=C3)C)(C)CO

InChI

InChI=1S/C16H18O4/c1-9-4-5-11-12(6-9)19-15(18)13-10(2)7-16(3,8-17)20-14(11)13/h4-6,10,17H,7-8H2,1-3H3

InChIKey

VYKZQSIDPYSUDZ-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-2,4,8-trimethyl-3,4-dihydropyrano[3,2-c]chromen-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.1205 Da
Monoisotopic Mass: 2.3
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]+	275.127776	159.8
[M+Na]+	297.109718	170.5
[M-H]-	273.113224	166.1
[M+NH4]+	292.154323	177.7
[M+K]+	313.083658	169.1
[M+H-H2O]+	257.117760	153.5
[M+HCOO]-	319.118701	176.2
[M+CH3COO]-	333.134351	199.3
[M+Na-2H]-	295.095166	167.5
[M]+	274.11995142	163.7
[M]-	274.12104858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.