PubChemLite - 5,9-epidioxy-3-hydroxyergost-7-en-6-one (C28H44O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)CCC(C)C1CCC2C1(CCC34C2=CC(=O)C5(C3(CCC(C5)O)C)OO4)C

InChI

InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h15,17-22,29H,7-14,16H2,1-6H3

InChIKey

FZOPHVRKJMCTDV-UHFFFAOYSA-N

Compound name

8-(5,6-dimethylheptan-2-yl)-16-hydroxy-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-en-2-one

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]+	445.33125	207.3
[M+Na]+	467.31319	212.3
[M+NH4]+	462.35779	220.0
[M+K]+	483.28713	204.2
[M-H]-	443.31669	210.7
[M+Na-2H]-	465.29864	207.6
[M]+	444.32342	209.4
[M]-	444.32452	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.33125

207.3

[M+Na]+

467.31319

212.3

[M+NH4]+

462.35779

220.0

[M+K]+

483.28713

204.2

[M-H]-

443.31669

210.7

[M+Na-2H]-

465.29864

207.6

[M]+

444.32342

209.4

[M]-

444.32452

209.4

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

5,9-epidioxy-3-hydroxyergost-7-en-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe