PubChemLite - Norswertianolin (C19H18O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C(=C1O)OC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1

InChIKey

MYWLBRTZOYHDOU-FJMCMGCSSA-N

Compound name

1,3,5-trihydroxy-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]+	423.09218	192.2
[M+Na]+	445.07412	200.6
[M-H]-	421.07762	194.7
[M+NH4]+	440.11872	197.2
[M+K]+	461.04806	200.6
[M+H-H2O]+	405.08216	183.9
[M+HCOO]-	467.08310	200.0
[M+CH3COO]-	481.09875	219.2
[M+Na-2H]-	443.05957	194.5
[M]+	422.08435	196.2
[M]-	422.08545	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.09218

192.2

[M+Na]+

445.07412

200.6

[M-H]-

421.07762

194.7

[M+NH4]+

440.11872

197.2

[M+K]+

461.04806

200.6

[M+H-H2O]+

405.08216

183.9

[M+HCOO]-

467.08310

200.0

[M+CH3COO]-

481.09875

219.2

[M+Na-2H]-

443.05957

194.5

[M]+

422.08435

196.2

[M]-

422.08545

196.2

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

Norswertianolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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