Isomangiferin (C19H18O11)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

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

InChIKey

CDYBOKJASDEORM-HBVDJMOISA-N

Compound name

1,3,6,7-tetrahydroxy-4-[(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]+	423.092176	194.3
[M+Na]+	445.074118	203.0
[M-H]-	421.077624	195.9
[M+NH4]+	440.118723	198.9
[M+K]+	461.048058	202.6
[M+H-H2O]+	405.082160	186.3
[M+HCOO]-	467.083101	200.5
[M+CH3COO]-	481.098751	219.4
[M+Na-2H]-	443.059566	195.3
[M]+	422.08435142	197.2
[M]-	422.08544858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.092176

194.3

[M+Na]+

445.074118

203.0

[M-H]-

421.077624

195.9

[M+NH4]+

440.118723

198.9

[M+K]+

461.048058

202.6

[M+H-H2O]+

405.082160

186.3

[M+HCOO]-

467.083101

200.5

[M+CH3COO]-

481.098751

219.4

[M+Na-2H]-

443.059566

195.3

[M]+

422.08435142

197.2

[M]-

422.08544858

197.2

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

Isomangiferin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe