PubChemLite - Chembl203245 (C21H30O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3CCCCC3)O[C@H]([C@@H]1OC)C4=CC=CC=C4

InChI

InChI=1S/C21H30O5/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/h3,5-6,9-10,15-21H,4,7-8,11-13H2,1-2H3/t16-,17+,18-,19+,20+,21-/m1/s1

InChIKey

SXXRRYCYTVOQCI-ZWJPJJENSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-2-cyclohexyl-7,8-dimethoxy-6-phenyl-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]+	363.21660	188.1
[M+Na]+	385.19854	189.8
[M-H]-	361.20204	198.3
[M+NH4]+	380.24314	196.7
[M+K]+	401.17248	190.8
[M+H-H2O]+	345.20658	178.4
[M+HCOO]-	407.20752	197.6
[M+CH3COO]-	421.22317	196.2
[M+Na-2H]-	383.18399	189.0
[M]+	362.20877	184.7
[M]-	362.20987	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.21660

188.1

[M+Na]+

385.19854

189.8

[M-H]-

361.20204

198.3

[M+NH4]+

380.24314

196.7

[M+K]+

401.17248

190.8

[M+H-H2O]+

345.20658

178.4

[M+HCOO]-

407.20752

197.6

[M+CH3COO]-

421.22317

196.2

[M+Na-2H]-

383.18399

189.0

[M]+

362.20877

184.7

[M]-

362.20987

184.7

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

Chembl203245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe