PubChemLite - 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	210.0
[M+Na]+	469.32882	214.4
[M+NH4]+	464.37342	221.6
[M+K]+	485.30276	204.3
[M-H]-	445.33232	209.4
[M+Na-2H]-	467.31427	210.7
[M]+	446.33905	210.7
[M]-	446.34015	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

210.0

[M+Na]+

469.32882

214.4

[M+NH4]+

464.37342

221.6

[M+K]+

485.30276

204.3

[M-H]-

445.33232

209.4

[M+Na-2H]-

467.31427

210.7

[M]+

446.33905

210.7

[M]-

446.34015

210.7

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