PubChemLite - Hydroconidrin diacetate (C24H24O8)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)C2[C@H]3COC(=O)C3CC4=CC(=C(C=C24)OC(=O)C)OC)OC

InChI

InChI=1S/C24H24O8/c1-12(25)31-19-6-5-14(8-20(19)28-3)23-16-10-22(32-13(2)26)21(29-4)9-15(16)7-17-18(23)11-30-24(17)27/h5-6,8-10,17-18,23H,7,11H2,1-4H3/t17?,18-,23?/m0/s1

InChIKey

LFKHGQCTOISGLY-OTQYULQBSA-N

Compound name

[4-[(3aR)-6-acetyloxy-7-methoxy-1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-yl]-2-methoxyphenyl] acetate

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]+	441.15441	200.3
[M+Na]+	463.13635	207.0
[M-H]-	439.13985	209.5
[M+NH4]+	458.18095	212.0
[M+K]+	479.11029	206.7
[M+H-H2O]+	423.14439	192.8
[M+HCOO]-	485.14533	215.7
[M+CH3COO]-	499.16098	232.7
[M+Na-2H]-	461.12180	198.3
[M]+	440.14658	208.1
[M]-	440.14768	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15441

200.3

[M+Na]+

463.13635

207.0

[M-H]-

439.13985

209.5

[M+NH4]+

458.18095

212.0

[M+K]+

479.11029

206.7

[M+H-H2O]+

423.14439

192.8

[M+HCOO]-

485.14533

215.7

[M+CH3COO]-

499.16098

232.7

[M+Na-2H]-

461.12180

198.3

[M]+

440.14658

208.1

[M]-

440.14768

208.1

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

Hydroconidrin diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe