PubChemLite - Mangiferin (C19H18O11)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1O)O)OC3=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

InChI

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

InChIKey

AEDDIBAIWPIIBD-ZJKJAXBQSA-N

Compound name

1,3,6,7-tetrahydroxy-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]+	423.09218	194.3
[M+Na]+	445.07412	203.0
[M-H]-	421.07762	195.9
[M+NH4]+	440.11872	198.9
[M+K]+	461.04806	202.6
[M+H-H2O]+	405.08216	186.3
[M+HCOO]-	467.08310	200.5
[M+CH3COO]-	481.09875	219.4
[M+Na-2H]-	443.05957	195.3
[M]+	422.08435	197.2
[M]-	422.08545	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.09218

194.3

[M+Na]+

445.07412

203.0

[M-H]-

421.07762

195.9

[M+NH4]+

440.11872

198.9

[M+K]+

461.04806

202.6

[M+H-H2O]+

405.08216

186.3

[M+HCOO]-

467.08310

200.5

[M+CH3COO]-

481.09875

219.4

[M+Na-2H]-

443.05957

195.3

[M]+

422.08435

197.2

[M]-

422.08545

197.2

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

Mangiferin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe