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]+	387.180216	190.6
[M+Na]+	409.162158	195.9
[M-H]-	385.165664	196.1
[M+NH4]+	404.206763	206.8
[M+K]+	425.136098	192.9
[M+H-H2O]+	369.170200	184.2
[M+HCOO]-	431.171141	201.5
[M+CH3COO]-	445.186791	214.1
[M+Na-2H]-	407.147606	191.9
[M]+	386.17239142	189.6
[M]-	386.17348858	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.180216

190.6

[M+Na]+

409.162158

195.9

[M-H]-

385.165664

196.1

[M+NH4]+

404.206763

206.8

[M+K]+

425.136098

192.9

[M+H-H2O]+

369.170200

184.2

[M+HCOO]-

431.171141

201.5

[M+CH3COO]-

445.186791

214.1

[M+Na-2H]-

407.147606

191.9

[M]+

386.17239142

189.6

[M]-

386.17348858

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