5alpha,9alpha-epidioxy-(22e)-ergosta-7,22-diene-3beta,6beta-diol (C28H44O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC34C2=CC(C5(C3(CCC(C5)O)C)OO4)O)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/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+

InChIKey

XCRHWCBOUDKLGM-BQYQJAHWSA-N

Compound name

8-[(E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol

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]+	445.331246	210.8
[M+Na]+	467.313188	213.3
[M-H]-	443.316694	214.4
[M+NH4]+	462.357793	230.2
[M+K]+	483.287128	209.7
[M+H-H2O]+	427.321230	206.3
[M+HCOO]-	489.322171	211.1
[M+CH3COO]-	503.337821	216.5
[M+Na-2H]-	465.298636	206.2
[M]+	444.32342142	207.2
[M]-	444.32451858	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.331246

210.8

[M+Na]+

467.313188

213.3

[M-H]-

443.316694

214.4

[M+NH4]+

462.357793

230.2

[M+K]+

483.287128

209.7

[M+H-H2O]+

427.321230

206.3

[M+HCOO]-

489.322171

211.1

[M+CH3COO]-

503.337821

216.5

[M+Na-2H]-

465.298636

206.2

[M]+

444.32342142

207.2

[M]-

444.32451858

207.2

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

5alpha,9alpha-epidioxy-(22e)-ergosta-7,22-diene-3beta,6beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe