PubChemLite - Androstenediol 17-benzoate (C26H34O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CC=C5[C@@]3(CC[C@@H](C5)O)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/h3-8,19-23,27H,9-16H2,1-2H3/t19-,20-,21-,22-,23-,25-,26-/m0/s1

InChIKey

BGSWILYBWIQYKQ-DRKCKIEBSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[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	200.4
[M+Na]+	417.24002	203.6
[M-H]-	393.24352	205.9
[M+NH4]+	412.28462	218.8
[M+K]+	433.21396	197.2
[M+H-H2O]+	377.24806	191.5
[M+HCOO]-	439.24900	208.0
[M+CH3COO]-	453.26465	207.2
[M+Na-2H]-	415.22547	198.2
[M]+	394.25025	193.2
[M]-	394.25135	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.25808

200.4

[M+Na]+

417.24002

203.6

[M-H]-

393.24352

205.9

[M+NH4]+

412.28462

218.8

[M+K]+

433.21396

197.2

[M+H-H2O]+

377.24806

191.5

[M+HCOO]-

439.24900

208.0

[M+CH3COO]-

453.26465

207.2

[M+Na-2H]-

415.22547

198.2

[M]+

394.25025

193.2

[M]-

394.25135

193.2

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

Androstenediol 17-benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe