5alpha-cholest-8-en-3-one (C27H44O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1

InChIKey

RZSXSHNNQBIPTL-ZSBATXSLSA-N

Compound name

(5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	385.346476	203.7
[M+Na]+	407.328418	205.4
[M-H]-	383.331924	206.5
[M+NH4]+	402.373023	223.8
[M+K]+	423.302358	199.0
[M+H-H2O]+	367.336460	196.5
[M+HCOO]-	429.337401	209.7
[M+CH3COO]-	443.353051	227.0
[M+Na-2H]-	405.313866	197.9
[M]+	384.33865142	197.5
[M]-	384.33974858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.346476

203.7

[M+Na]+

407.328418

205.4

[M-H]-

383.331924

206.5

[M+NH4]+

402.373023

223.8

[M+K]+

423.302358

199.0

[M+H-H2O]+

367.336460

196.5

[M+HCOO]-

429.337401

209.7

[M+CH3COO]-

443.353051

227.0

[M+Na-2H]-

405.313866

197.9

[M]+

384.33865142

197.5

[M]-

384.33974858

197.5

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

5alpha-cholest-8-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe