CID 14213970

Trans-grandmarin

Structural Information

Molecular Formula

C₁₅H₁₆O₆

SMILES

CC1(C(C(C2=C3C(=C(C=C2O1)OC)C=CC(=O)O3)O)O)C

InChI

InChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3

InChIKey

RRUHFAXVNXSPNG-UHFFFAOYSA-N

Compound name

9,10-dihydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.0947 Da
Monoisotopic Mass: 0.8
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]+	293.101976	161.4
[M+Na]+	315.083918	172.5
[M-H]-	291.087424	166.8
[M+NH4]+	310.128523	177.9
[M+K]+	331.057858	172.0
[M+H-H2O]+	275.091960	155.4
[M+HCOO]-	337.092901	176.9
[M+CH3COO]-	351.108551	200.2
[M+Na-2H]-	313.069366	168.9
[M]+	292.09415142	166.7
[M]-	292.09524858	166.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.