3,5,9-trihydroxyergost-7-en-6-one (C28H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)CCC(C)C1CCC2C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C

InChI

InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3

InChIKey

WNCDXWLLIJDSNA-UHFFFAOYSA-N

Compound name

17-(5,6-dimethylheptan-2-yl)-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-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]+	447.34688	213.3
[M+Na]+	469.32882	216.2
[M-H]-	445.33232	212.6
[M+NH4]+	464.37342	232.9
[M+K]+	485.30276	210.8
[M+H-H2O]+	429.33686	209.4
[M+HCOO]-	491.33780	213.8
[M+CH3COO]-	505.35345	231.2
[M+Na-2H]-	467.31427	208.7
[M]+	446.33905	208.3
[M]-	446.34015	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

213.3

[M+Na]+

469.32882

216.2

[M-H]-

445.33232

212.6

[M+NH4]+

464.37342

232.9

[M+K]+

485.30276

210.8

[M+H-H2O]+

429.33686

209.4

[M+HCOO]-

491.33780

213.8

[M+CH3COO]-

505.35345

231.2

[M+Na-2H]-

467.31427

208.7

[M]+

446.33905

208.3

[M]-

446.34015

208.3

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

3,5,9-trihydroxyergost-7-en-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe