Episterone (C28H44O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1

InChIKey

XFPWUGLDJACLNZ-GZTYTQPTSA-N

Compound name

(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-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]+	397.346476	206.2
[M+Na]+	419.328418	207.4
[M-H]-	395.331924	208.7
[M+NH4]+	414.373023	225.6
[M+K]+	435.302358	200.8
[M+H-H2O]+	379.336460	199.3
[M+HCOO]-	441.337401	210.9
[M+CH3COO]-	455.353051	230.1
[M+Na-2H]-	417.313866	198.9
[M]+	396.33865142	199.0
[M]-	396.33974858	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.346476

206.2

[M+Na]+

419.328418

207.4

[M-H]-

395.331924

208.7

[M+NH4]+

414.373023

225.6

[M+K]+

435.302358

200.8

[M+H-H2O]+

379.336460

199.3

[M+HCOO]-

441.337401

210.9

[M+CH3COO]-

455.353051

230.1

[M+Na-2H]-

417.313866

198.9

[M]+

396.33865142

199.0

[M]-

396.33974858

199.0

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

Episterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe