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	205.4
[M+Na]+	431.29205	208.7
[M-H]-	407.29555	208.9
[M+NH4]+	426.33665	224.7
[M+K]+	447.26599	202.3
[M+H-H2O]+	391.30009	199.1
[M+HCOO]-	453.30103	212.0
[M+CH3COO]-	467.31668	231.7
[M+Na-2H]-	429.27750	199.1
[M]+	408.30228	201.0
[M]-	408.30338	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.31011

205.4

[M+Na]+

431.29205

208.7

[M-H]-

407.29555

208.9

[M+NH4]+

426.33665

224.7

[M+K]+

447.26599

202.3

[M+H-H2O]+

391.30009

199.1

[M+HCOO]-

453.30103

212.0

[M+CH3COO]-

467.31668

231.7

[M+Na-2H]-

429.27750

199.1

[M]+

408.30228

201.0

[M]-

408.30338

201.0

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