PubChemLite - Chembl203129 (C26H30O5)

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/C26H30O5/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/h3-14,21-26H,1-2,15-18H2/t21-,22+,23-,24+,25+,26+/m0/s1

InChIKey

DNHGLADDEJOUOL-OMTFQZPVSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-6-benzyl-2-phenyl-7,8-bis(prop-2-enoxy)-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]+	423.21660	206.0
[M+Na]+	445.19854	209.1
[M-H]-	421.20204	216.3
[M+NH4]+	440.24314	212.0
[M+K]+	461.17248	207.4
[M+H-H2O]+	405.20658	195.1
[M+HCOO]-	467.20752	218.4
[M+CH3COO]-	481.22317	227.9
[M+Na-2H]-	443.18399	206.9
[M]+	422.20877	206.8
[M]-	422.20987	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

206.0

[M+Na]+

445.19854

209.1

[M-H]-

421.20204

216.3

[M+NH4]+

440.24314

212.0

[M+K]+

461.17248

207.4

[M+H-H2O]+

405.20658

195.1

[M+HCOO]-

467.20752

218.4

[M+CH3COO]-

481.22317

227.9

[M+Na-2H]-

443.18399

206.9

[M]+

422.20877

206.8

[M]-

422.20987

206.8

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

Chembl203129

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe