PubChemLite - Dideacetyl astellolide b (C22H26O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26O7/c1-21(11-23)7-2-8-22(12-24)16-10-28-20(27)15(16)9-17(18(21)22)29-19(26)13-3-5-14(25)6-4-13/h3-6,17-18,23-25H,2,7-12H2,1H3/t17-,18+,21-,22+/m1/s1

InChIKey

LEVSRAIMOZLZAW-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] 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]+	403.17513	192.9
[M+Na]+	425.15707	198.3
[M-H]-	401.16057	197.3
[M+NH4]+	420.20167	207.9
[M+K]+	441.13101	195.5
[M+H-H2O]+	385.16511	187.1
[M+HCOO]-	447.16605	202.3
[M+CH3COO]-	461.18170	215.8
[M+Na-2H]-	423.14252	193.8
[M]+	402.16730	192.1
[M]-	402.16840	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17513

192.9

[M+Na]+

425.15707

198.3

[M-H]-

401.16057

197.3

[M+NH4]+

420.20167

207.9

[M+K]+

441.13101

195.5

[M+H-H2O]+

385.16511

187.1

[M+HCOO]-

447.16605

202.3

[M+CH3COO]-

461.18170

215.8

[M+Na-2H]-

423.14252

193.8

[M]+

402.16730

192.1

[M]-

402.16840

192.1

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

Dideacetyl astellolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe