3-oxo-24-ethyl-26-hydroxy-cholest-4-ene (C29H48O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)CO

InChI

InChI=1S/C29H48O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17,19-21,24-27,30H,6-16,18H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

DZCPQGCMXCDBKV-XXIXIULKSA-N

Compound name

(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-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]+	429.372696	215.5
[M+Na]+	451.354638	215.4
[M-H]-	427.358144	216.3
[M+NH4]+	446.399243	232.9
[M+K]+	467.328578	209.2
[M+H-H2O]+	411.362680	208.9
[M+HCOO]-	473.363621	218.2
[M+CH3COO]-	487.379271	233.4
[M+Na-2H]-	449.340086	207.6
[M]+	428.36487142	209.1
[M]-	428.36596858	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.372696

215.5

[M+Na]+

451.354638

215.4

[M-H]-

427.358144

216.3

[M+NH4]+

446.399243

232.9

[M+K]+

467.328578

209.2

[M+H-H2O]+

411.362680

208.9

[M+HCOO]-

473.363621

218.2

[M+CH3COO]-

487.379271

233.4

[M+Na-2H]-

449.340086

207.6

[M]+

428.36487142

209.1

[M]-

428.36596858

209.1

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

3-oxo-24-ethyl-26-hydroxy-cholest-4-ene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe