PubChemLite - Chembl206066 (C25H26O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC4=CC=CC=C4C=C3)O[C@H]([C@@H]1OC)C5=CC=CC=C5

InChI

InChI=1S/C25H26O5/c1-26-23-21(17-9-4-3-5-10-17)29-20-15-28-25(30-22(20)24(23)27-2)19-13-12-16-8-6-7-11-18(16)14-19/h3-14,20-25H,15H2,1-2H3/t20-,21+,22-,23+,24+,25-/m1/s1

InChIKey

AVLPLHDSANEDSO-PROFCWERSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-naphthalen-2-yl-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]+	407.18528	198.5
[M+Na]+	429.16722	203.5
[M-H]-	405.17072	210.4
[M+NH4]+	424.21182	206.2
[M+K]+	445.14116	203.0
[M+H-H2O]+	389.17526	187.2
[M+HCOO]-	451.17620	210.2
[M+CH3COO]-	465.19185	207.1
[M+Na-2H]-	427.15267	201.7
[M]+	406.17745	199.2
[M]-	406.17855	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.18528

198.5

[M+Na]+

429.16722

203.5

[M-H]-

405.17072

210.4

[M+NH4]+

424.21182

206.2

[M+K]+

445.14116

203.0

[M+H-H2O]+

389.17526

187.2

[M+HCOO]-

451.17620

210.2

[M+CH3COO]-

465.19185

207.1

[M+Na-2H]-

427.15267

201.7

[M]+

406.17745

199.2

[M]-

406.17855

199.2

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

Chembl206066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe