PubChemLite - Chembl382380 (C21H24O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@H]([C@@H]1OC)C4=CC=CC=C4

InChI

InChI=1S/C21H24O5/c1-22-19-17(14-9-5-3-6-10-14)25-16-13-24-21(15-11-7-4-8-12-15)26-18(16)20(19)23-2/h3-12,16-21H,13H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1

InChIKey

ZIGZMEZHXMZEPZ-ZWJPJJENSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2,6-diphenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

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]+	357.16966	185.2
[M+Na]+	379.15160	190.1
[M-H]-	355.15510	196.6
[M+NH4]+	374.19620	194.3
[M+K]+	395.12554	190.6
[M+H-H2O]+	339.15964	175.3
[M+HCOO]-	401.16058	199.1
[M+CH3COO]-	415.17623	195.0
[M+Na-2H]-	377.13705	188.9
[M]+	356.16183	186.0
[M]-	356.16293	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.16966

185.2

[M+Na]+

379.15160

190.1

[M-H]-

355.15510

196.6

[M+NH4]+

374.19620

194.3

[M+K]+

395.12554

190.6

[M+H-H2O]+

339.15964

175.3

[M+HCOO]-

401.16058

199.1

[M+CH3COO]-

415.17623

195.0

[M+Na-2H]-

377.13705

188.9

[M]+

356.16183

186.0

[M]-

356.16293

186.0

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

Chembl382380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe