PubChemLite - Dideacetyl astellolide a (C22H26O6)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CCC[C@]2([C@H]1[C@@H](CC3=C2COC3=O)OC(=O)C4=CC=CC=C4)CO)CO

InChI

InChI=1S/C22H26O6/c1-21(12-23)8-5-9-22(13-24)16-11-27-20(26)15(16)10-17(18(21)22)28-19(25)14-6-3-2-4-7-14/h2-4,6-7,17-18,23-24H,5,8-13H2,1H3/t17-,18+,21-,22+/m1/s1

InChIKey

BENHWNCEXLLTDC-OSZJIOELSA-N

Compound name

[(5R,5aS,6S,9aR)-6,9a-bis(hydroxymethyl)-6-methyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] benzoate

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]+	387.18022	190.6
[M+Na]+	409.16216	195.9
[M-H]-	385.16566	196.1
[M+NH4]+	404.20676	206.8
[M+K]+	425.13610	192.9
[M+H-H2O]+	369.17020	184.2
[M+HCOO]-	431.17114	201.5
[M+CH3COO]-	445.18679	214.1
[M+Na-2H]-	407.14761	191.9
[M]+	386.17239	189.6
[M]-	386.17349	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18022

190.6

[M+Na]+

409.16216

195.9

[M-H]-

385.16566

196.1

[M+NH4]+

404.20676

206.8

[M+K]+

425.13610

192.9

[M+H-H2O]+

369.17020

184.2

[M+HCOO]-

431.17114

201.5

[M+CH3COO]-

445.18679

214.1

[M+Na-2H]-

407.14761

191.9

[M]+

386.17239

189.6

[M]-

386.17349

189.6

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

Dideacetyl astellolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe