PubChemLite - Swertianolin (C20H20O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1

InChIKey

XMVBNLMKPMPWAX-DIKOWXHZSA-N

Compound name

1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-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	197.9
[M+Na]+	459.08978	210.2
[M+NH4]+	454.13438	200.9
[M+K]+	475.06372	208.5
[M-H]-	435.09328	200.6
[M+Na-2H]-	457.07523	197.1
[M]+	436.10001	200.1
[M]-	436.10111	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.10784

197.9

[M+Na]+

459.08978

210.2

[M+NH4]+

454.13438

200.9

[M+K]+

475.06372

208.5

[M-H]-

435.09328

200.6

[M+Na-2H]-

457.07523

197.1

[M]+

436.10001

200.1

[M]-

436.10111

200.1

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

Swertianolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe