PubChemLite - 22,23-dihydroxyergostane-3,6-dione (C28H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)O)O

InChI

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

InChIKey

SVBMASFUJDIDJC-UHFFFAOYSA-N

Compound name

17-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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	211.6
[M+Na]+	469.32882	214.9
[M+NH4]+	464.37342	220.3
[M+K]+	485.30276	209.4
[M-H]-	445.33232	210.7
[M+Na-2H]-	467.31427	208.2
[M]+	446.33905	211.6
[M]-	446.34015	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

211.6

[M+Na]+

469.32882

214.9

[M+NH4]+

464.37342

220.3

[M+K]+

485.30276

209.4

[M-H]-

445.33232

210.7

[M+Na-2H]-

467.31427

208.2

[M]+

446.33905

211.6

[M]-

446.34015

211.6

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

22,23-dihydroxyergostane-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe