PubChemLite - Rosavin (C20H28O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=CC=C3)O)O)O)O)O)O

InChI

InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(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

RINHYCZCUGCZAJ-IPXOVKFZSA-N

Compound name

(2R,3R,4S,5S,6R)-2-[(E)-3-phenylprop-2-enoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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	199.5
[M+Na]+	451.15746	206.5
[M+NH4]+	446.20206	201.4
[M+K]+	467.13140	205.5
[M-H]-	427.16096	201.8
[M+Na-2H]-	449.14291	197.7
[M]+	428.16769	200.4
[M]-	428.16879	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.17552

199.5

[M+Na]+

451.15746

206.5

[M+NH4]+

446.20206

201.4

[M+K]+

467.13140

205.5

[M-H]-

427.16096

201.8

[M+Na-2H]-

449.14291

197.7

[M]+

428.16769

200.4

[M]-

428.16879

200.4

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

Rosavin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe