PubChemLite - 17beta-hydroxyestr-4-en-3-one 17-valerate (C23H34O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H34O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h14,17-21H,3-13H2,1-2H3/t17-,18+,19+,20-,21-,23-/m0/s1

InChIKey

BCQGHMNTFIFCQJ-ZBVDZRMISA-N

Compound name

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

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]+	359.25808	191.1
[M+Na]+	381.24002	193.7
[M-H]-	357.24352	194.4
[M+NH4]+	376.28462	210.2
[M+K]+	397.21396	188.4
[M+H-H2O]+	341.24806	184.1
[M+HCOO]-	403.24900	200.1
[M+CH3COO]-	417.26465	217.7
[M+Na-2H]-	379.22547	188.1
[M]+	358.25025	186.2
[M]-	358.25135	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.25808

191.1

[M+Na]+

381.24002

193.7

[M-H]-

357.24352

194.4

[M+NH4]+

376.28462

210.2

[M+K]+

397.21396

188.4

[M+H-H2O]+

341.24806

184.1

[M+HCOO]-

403.24900

200.1

[M+CH3COO]-

417.26465

217.7

[M+Na-2H]-

379.22547

188.1

[M]+

358.25025

186.2

[M]-

358.25135

186.2

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

17beta-hydroxyestr-4-en-3-one 17-valerate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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