PubChemLite - 6-ketoergosterone (C28H40O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC(=O)C4=CC(=O)CCC34C)C

InChI

InChI=1S/C28H40O2/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/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+

InChIKey

RMKUNHROPPZENV-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-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]+	409.31011	205.8
[M+Na]+	431.29205	214.0
[M+NH4]+	426.33665	216.6
[M+K]+	447.26599	204.4
[M-H]-	407.29555	207.6
[M+Na-2H]-	429.27750	206.3
[M]+	408.30228	207.6
[M]-	408.30338	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.31011

205.8

[M+Na]+

431.29205

214.0

[M+NH4]+

426.33665

216.6

[M+K]+

447.26599

204.4

[M-H]-

407.29555

207.6

[M+Na-2H]-

429.27750

206.3

[M]+

408.30228

207.6

[M]-

408.30338

207.6

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

6-ketoergosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe