Homomangiferin (C20H20O11)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

HDPSXKXQSOVYLL-PQSJUMPYSA-N

Compound name

1,6,7-trihydroxy-3-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]+	437.107836	198.0
[M+Na]+	459.089778	206.7
[M-H]-	435.093284	200.7
[M+NH4]+	454.134383	202.7
[M+K]+	475.063718	206.8
[M+H-H2O]+	419.097820	189.7
[M+HCOO]-	481.098761	205.4
[M+CH3COO]-	495.114411	223.7
[M+Na-2H]-	457.075226	199.0
[M]+	436.10001142	202.8
[M]-	436.10110858	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.107836

198.0

[M+Na]+

459.089778

206.7

[M-H]-

435.093284

200.7

[M+NH4]+

454.134383

202.7

[M+K]+

475.063718

206.8

[M+H-H2O]+

419.097820

189.7

[M+HCOO]-

481.098761

205.4

[M+CH3COO]-

495.114411

223.7

[M+Na-2H]-

457.075226

199.0

[M]+

436.10001142

202.8

[M]-

436.10110858

202.8

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

Homomangiferin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe