PubChemLite - Garciduol b (C27H18O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H18O10/c1-36-18-10-16(30)20(22(32)11-4-2-5-12(28)8-11)25(35)19(18)14-9-17(31)27-21(24(14)34)23(33)13-6-3-7-15(29)26(13)37-27/h2-10,28-31,34-35H,1H3

InChIKey

XKZFGJPNYONQOM-UHFFFAOYSA-N

Compound name

2-[2,4-dihydroxy-3-(3-hydroxybenzoyl)-6-methoxyphenyl]-1,4,5-trihydroxyxanthen-9-one

Related CIDs

2D Structure

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]+	503.09728	216.9
[M+Na]+	525.07922	226.2
[M-H]-	501.08272	223.8
[M+NH4]+	520.12382	220.0
[M+K]+	541.05316	224.8
[M+H-H2O]+	485.08726	206.1
[M+HCOO]-	547.08820	228.4
[M+CH3COO]-	561.10385	238.2
[M+Na-2H]-	523.06467	217.5
[M]+	502.08945	223.1
[M]-	502.09055	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.09728

216.9

[M+Na]+

525.07922

226.2

[M-H]-

501.08272

223.8

[M+NH4]+

520.12382

220.0

[M+K]+

541.05316

224.8

[M+H-H2O]+

485.08726

206.1

[M+HCOO]-

547.08820

228.4

[M+CH3COO]-

561.10385

238.2

[M+Na-2H]-

523.06467

217.5

[M]+

502.08945

223.1

[M]-

502.09055

223.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Garciduol b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe