PubChemLite - Stanolone benzoate (C26H34O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C5=CC=CC=C5)C

InChI

InChI=1S/C26H34O3/c1-25-14-12-19(27)16-18(25)8-9-20-21-10-11-23(26(21,2)15-13-22(20)25)29-24(28)17-6-4-3-5-7-17/h3-7,18,20-23H,8-16H2,1-2H3/t18-,20-,21-,22-,23-,25-,26-/m0/s1

InChIKey

ZGDZDAPCWHIIKB-LVYWIKMTSA-N

Compound name

[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate

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]+	395.25808	200.3
[M+Na]+	417.24002	203.1
[M-H]-	393.24352	206.6
[M+NH4]+	412.28462	219.2
[M+K]+	433.21396	197.0
[M+H-H2O]+	377.24806	191.1
[M+HCOO]-	439.24900	208.1
[M+CH3COO]-	453.26465	207.2
[M+Na-2H]-	415.22547	197.4
[M]+	394.25025	192.6
[M]-	394.25135	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.25808

200.3

[M+Na]+

417.24002

203.1

[M-H]-

393.24352

206.6

[M+NH4]+

412.28462

219.2

[M+K]+

433.21396

197.0

[M+H-H2O]+

377.24806

191.1

[M+HCOO]-

439.24900

208.1

[M+CH3COO]-

453.26465

207.2

[M+Na-2H]-

415.22547

197.4

[M]+

394.25025

192.6

[M]-

394.25135

192.6

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

Stanolone benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe