PubChemLite - 14-deacetyl astellolide b (C24H28O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@]12CCC[C@]([C@@H]1[C@@H](CC3=C2COC3=O)OC(=O)C4=CC=C(C=C4)O)(C)CO

InChI

InChI=1S/C24H28O8/c1-14(26)31-13-24-9-3-8-23(2,12-25)20(24)19(10-17-18(24)11-30-22(17)29)32-21(28)15-4-6-16(27)7-5-15/h4-7,19-20,25,27H,3,8-13H2,1-2H3/t19-,20+,23-,24+/m1/s1

InChIKey

OSJNWDRTTGIQSH-JDBUVZGPSA-N

Compound name

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

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]+	445.18568	202.0
[M+Na]+	467.16762	206.7
[M-H]-	443.17112	207.4
[M+NH4]+	462.21222	215.7
[M+K]+	483.14156	205.3
[M+H-H2O]+	427.17566	196.0
[M+HCOO]-	489.17660	211.5
[M+CH3COO]-	503.19225	225.7
[M+Na-2H]-	465.15307	201.7
[M]+	444.17785	203.7
[M]-	444.17895	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.18568

202.0

[M+Na]+

467.16762

206.7

[M-H]-

443.17112

207.4

[M+NH4]+

462.21222

215.7

[M+K]+

483.14156

205.3

[M+H-H2O]+

427.17566

196.0

[M+HCOO]-

489.17660

211.5

[M+CH3COO]-

503.19225

225.7

[M+Na-2H]-

465.15307

201.7

[M]+

444.17785

203.7

[M]-

444.17895

203.7

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

14-deacetyl astellolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe