PubChemLite - Chembl203683 (C26H26O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26O5/c1-3-15-27-23-21(17-19-11-7-5-8-12-19)30-22-18-29-26(20-13-9-6-10-14-20)31-24(22)25(23)28-16-4-2/h1-2,5-14,21-26H,15-18H2/t21-,22+,23-,24+,25+,26+/m0/s1

InChIKey

QLSKETFGEJJMBG-OMTFQZPVSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-ynoxy)-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]+	419.18528	189.0
[M+Na]+	441.16722	198.9
[M-H]-	417.17072	193.4
[M+NH4]+	436.21182	193.1
[M+K]+	457.14116	190.0
[M+H-H2O]+	401.17526	172.1
[M+HCOO]-	463.17620	191.7
[M+CH3COO]-	477.19185	193.2
[M+Na-2H]-	439.15267	188.1
[M]+	418.17745	181.0
[M]-	418.17855	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.18528

189.0

[M+Na]+

441.16722

198.9

[M-H]-

417.17072

193.4

[M+NH4]+

436.21182

193.1

[M+K]+

457.14116

190.0

[M+H-H2O]+

401.17526

172.1

[M+HCOO]-

463.17620

191.7

[M+CH3COO]-

477.19185

193.2

[M+Na-2H]-

439.15267

188.1

[M]+

418.17745

181.0

[M]-

418.17855

181.0

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

Chembl203683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe