PubChemLite - (24r)-ergost-4-ene-3,6-dione (C28H44O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C

InChI

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3

InChIKey

HYALICAWDSDCPS-UHFFFAOYSA-N

Compound name

17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-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]+	413.34142	207.9
[M+Na]+	435.32336	209.9
[M-H]-	411.32686	210.8
[M+NH4]+	430.36796	226.9
[M+K]+	451.29730	204.1
[M+H-H2O]+	395.33140	201.6
[M+HCOO]-	457.33234	212.8
[M+CH3COO]-	471.34799	233.4
[M+Na-2H]-	433.30881	200.6
[M]+	412.33359	202.7
[M]-	412.33469	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

207.9

[M+Na]+

435.32336

209.9

[M-H]-

411.32686

210.8

[M+NH4]+

430.36796

226.9

[M+K]+

451.29730

204.1

[M+H-H2O]+

395.33140

201.6

[M+HCOO]-

457.33234

212.8

[M+CH3COO]-

471.34799

233.4

[M+Na-2H]-

433.30881

200.6

[M]+

412.33359

202.7

[M]-

412.33469

202.7

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

(24r)-ergost-4-ene-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe