PubChemLite - Irisxanthone (C20H20O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC2=C1OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C20H20O11/c1-29-19-7(22)3-2-6-13(24)12-9(30-18(6)19)4-8(23)11(15(12)26)20-17(28)16(27)14(25)10(5-21)31-20/h2-4,10,14,16-17,20-23,25-28H,5H2,1H3/t10-,14-,16+,17-,20+/m1/s1

InChIKey

MTQVPZUZBBTLNO-HSLVGEKZSA-N

Compound name

1,3,6-trihydroxy-5-methoxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-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]+	437.10784	198.0
[M+Na]+	459.08978	206.7
[M-H]-	435.09328	200.7
[M+NH4]+	454.13438	202.7
[M+K]+	475.06372	206.8
[M+H-H2O]+	419.09782	189.7
[M+HCOO]-	481.09876	205.4
[M+CH3COO]-	495.11441	223.7
[M+Na-2H]-	457.07523	199.0
[M]+	436.10001	202.8
[M]-	436.10111	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.10784

198.0

[M+Na]+

459.08978

206.7

[M-H]-

435.09328

200.7

[M+NH4]+

454.13438

202.7

[M+K]+

475.06372

206.8

[M+H-H2O]+

419.09782

189.7

[M+HCOO]-

481.09876

205.4

[M+CH3COO]-

495.11441

223.7

[M+Na-2H]-

457.07523

199.0

[M]+

436.10001

202.8

[M]-

436.10111

202.8

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

Irisxanthone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe