PubChemLite - Chembl205886 (C22H26O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@@H](O[C@@H]2CO[C@H](O[C@H]2[C@@H]1OC)C3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H26O5/c1-23-19-17(13-15-9-5-3-6-10-15)26-18-14-25-22(16-11-7-4-8-12-16)27-20(18)21(19)24-2/h3-12,17-22H,13-14H2,1-2H3/t17-,18+,19-,20+,21+,22+/m0/s1

InChIKey

FAZKIZKVCQWHFT-NXOOKBFXSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-6-benzyl-7,8-dimethoxy-2-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]+	371.18528	189.9
[M+Na]+	393.16722	194.2
[M-H]-	369.17072	201.1
[M+NH4]+	388.21182	198.3
[M+K]+	409.14116	194.6
[M+H-H2O]+	353.17526	179.8
[M+HCOO]-	415.17620	203.3
[M+CH3COO]-	429.19185	199.2
[M+Na-2H]-	391.15267	193.0
[M]+	370.17745	190.9
[M]-	370.17855	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.18528

189.9

[M+Na]+

393.16722

194.2

[M-H]-

369.17072

201.1

[M+NH4]+

388.21182

198.3

[M+K]+

409.14116

194.6

[M+H-H2O]+

353.17526

179.8

[M+HCOO]-

415.17620

203.3

[M+CH3COO]-

429.19185

199.2

[M+Na-2H]-

391.15267

193.0

[M]+

370.17745

190.9

[M]-

370.17855

190.9

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

Chembl205886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe