CID 369540

Nsc641401

Structural Information

Molecular Formula

C₂₀H₁₈O₆

SMILES

CC1CCCC2(O1)C3=C(C4C(O2)CC(=O)O4)C(=O)C5=CC=CC=C5C3=O

InChI

InChI=1S/C20H18O6/c1-10-5-4-8-20(25-10)16-15(19-13(26-20)9-14(21)24-19)17(22)11-6-2-3-7-12(11)18(16)23/h2-3,6-7,10,13,19H,4-5,8-9H2,1H3

InChIKey

OEUYGKAVYFGZFF-UHFFFAOYSA-N

Compound name

6'-methylspiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-17,2'-oxane]-2,9,13-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.11035 Da
Monoisotopic Mass: 1.5
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]+	355.117626	176.8
[M+Na]+	377.099568	185.4
[M-H]-	353.103074	186.6
[M+NH4]+	372.144173	192.6
[M+K]+	393.073508	184.2
[M+H-H2O]+	337.107610	170.0
[M+HCOO]-	399.108551	187.2
[M+CH3COO]-	413.124201	187.7
[M+Na-2H]-	375.085016	180.4
[M]+	354.10980142	176.6
[M]-	354.11089858	176.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.