CID 101689963

Garciduol a

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C(=C1)O)C(=O)C2=CC=CC=C2)O)C3=CC(=C4C(=C3O)C(=O)C5=C(O4)C(=CC=C5)O)O

InChI

InChI=1S/C27H18O9/c1-35-18-11-16(29)20(22(31)12-6-3-2-4-7-12)25(34)19(18)14-10-17(30)27-21(24(14)33)23(32)13-8-5-9-15(28)26(13)36-27/h2-11,28-30,33-34H,1H3

InChIKey

RIPCRCQAUIWJEL-UHFFFAOYSA-N

Compound name

2-(3-benzoyl-2,4-dihydroxy-6-methoxyphenyl)-1,4,5-trihydroxyxanthen-9-one

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 1
Patents: 486.0951 Da
Monoisotopic Mass: 5.2
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]+	487.10238	213.8
[M+Na]+	509.08432	223.4
[M-H]-	485.08782	221.7
[M+NH4]+	504.12892	218.2
[M+K]+	525.05826	221.2
[M+H-H2O]+	469.09236	202.9
[M+HCOO]-	531.09330	226.8
[M+CH3COO]-	545.10895	221.8
[M+Na-2H]-	507.06977	215.2
[M]+	486.09455	219.8
[M]-	486.09565	219.8

Literature stripe

Patent stripe