PubChemLite - Gestonorone caproate (C26H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1

InChIKey

XURCMZMFZXXQDJ-UKNJCJGYSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate

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]+	415.28428	205.3
[M+Na]+	437.26622	207.6
[M-H]-	413.26972	208.2
[M+NH4]+	432.31082	223.8
[M+K]+	453.24016	202.4
[M+H-H2O]+	397.27426	198.5
[M+HCOO]-	459.27520	212.4
[M+CH3COO]-	473.29085	228.3
[M+Na-2H]-	435.25167	201.3
[M]+	414.27645	202.0
[M]-	414.27755	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.28428

205.3

[M+Na]+

437.26622

207.6

[M-H]-

413.26972

208.2

[M+NH4]+

432.31082

223.8

[M+K]+

453.24016

202.4

[M+H-H2O]+

397.27426

198.5

[M+HCOO]-

459.27520

212.4

[M+CH3COO]-

473.29085

228.3

[M+Na-2H]-

435.25167

201.3

[M]+

414.27645

202.0

[M]-

414.27755

202.0

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

Gestonorone caproate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe