PubChemLite - Chembl205721 (C29H40O5)

Structural Information

Molecular Formula

SMILES

CCCCCO[C@H]1[C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@H]([C@@H]1OCCCCC)C4=CC=CC=C4

InChI

InChI=1S/C29H40O5/c1-3-5-13-19-30-27-25(22-15-9-7-10-16-22)33-24-21-32-29(23-17-11-8-12-18-23)34-26(24)28(27)31-20-14-6-4-2/h7-12,15-18,24-29H,3-6,13-14,19-21H2,1-2H3/t24-,25+,26-,27+,28+,29-/m1/s1

InChIKey

RSGKWGOWPCVURQ-OCUKGZNPSA-N

Compound name

(2R,4aR,6S,7S,8R,8aR)-7,8-dipentoxy-2,6-diphenyl-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]+	469.29485	221.9
[M+Na]+	491.27679	222.9
[M-H]-	467.28029	231.4
[M+NH4]+	486.32139	226.1
[M+K]+	507.25073	221.8
[M+H-H2O]+	451.28483	210.2
[M+HCOO]-	513.28577	232.7
[M+CH3COO]-	527.30142	237.5
[M+Na-2H]-	489.26224	221.1
[M]+	468.28702	224.9
[M]-	468.28812	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.29485

221.9

[M+Na]+

491.27679

222.9

[M-H]-

467.28029

231.4

[M+NH4]+

486.32139

226.1

[M+K]+

507.25073

221.8

[M+H-H2O]+

451.28483

210.2

[M+HCOO]-

513.28577

232.7

[M+CH3COO]-

527.30142

237.5

[M+Na-2H]-

489.26224

221.1

[M]+

468.28702

224.9

[M]-

468.28812

224.9

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

Chembl205721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe