CID 509269

77741-58-3

Structural Information

Molecular Formula

C₁₉H₁₈O₅

SMILES

CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=CC(=C3)O)OC)C

InChI

InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3

InChIKey

JKOMBLYQDHTFJC-UHFFFAOYSA-N

Compound name

1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 59
Patents: 326.11542 Da
Monoisotopic Mass: 4.7
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]+	327.122696	173.6
[M+Na]+	349.104638	184.8
[M-H]-	325.108144	178.5
[M+NH4]+	344.149243	188.0
[M+K]+	365.078578	181.2
[M+H-H2O]+	309.112680	166.5
[M+HCOO]-	371.113621	191.9
[M+CH3COO]-	385.129271	208.4
[M+Na-2H]-	347.090086	178.3
[M]+	326.11487142	180.3
[M]-	326.11596858	180.3

Literature stripe

literature stripe

Patent stripe

patents stripe