CID 332771

(3r)-claussequinone

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

COC1=CC(=O)C(=CC1=O)[C@H]2CC3=C(C=C(C=C3)O)OC2

InChI

InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3/t10-/m0/s1

InChIKey

PDAKXMIQFUHWQC-JTQLQIEISA-N

Compound name

2-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 286.08414 Da
Monoisotopic Mass: 1.6
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]+	287.091416	161.0
[M+Na]+	309.073358	169.5
[M-H]-	285.076864	168.4
[M+NH4]+	304.117963	175.9
[M+K]+	325.047298	167.3
[M+H-H2O]+	269.081400	153.6
[M+HCOO]-	331.082341	179.0
[M+CH3COO]-	345.097991	199.5
[M+Na-2H]-	307.058806	165.3
[M]+	286.08359142	161.9
[M]-	286.08468858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.