PubChemLite - Rosarin (C20H28O10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O

InChI

InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1

InChIKey

IEBFEMIXXHIISM-YZOUKVLTSA-N

Compound name

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol

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]+	429.17552	199.3
[M+Na]+	451.15746	205.2
[M+NH4]+	446.20206	200.9
[M+K]+	467.13140	206.5
[M-H]-	427.16096	200.8
[M+Na-2H]-	449.14291	196.5
[M]+	428.16769	199.8
[M]-	428.16879	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.17552

199.3

[M+Na]+

451.15746

205.2

[M+NH4]+

446.20206

200.9

[M+K]+

467.13140

206.5

[M-H]-

427.16096

200.8

[M+Na-2H]-

449.14291

196.5

[M]+

428.16769

199.8

[M]-

428.16879

199.8

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

Rosarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe