PubChemLite - Desoxycortone enanthate (C28H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H42O4/c1-4-5-6-7-8-26(31)32-18-25(30)24-12-11-22-21-10-9-19-17-20(29)13-15-27(19,2)23(21)14-16-28(22,24)3/h17,21-24H,4-16,18H2,1-3H3/t21-,22-,23-,24+,27-,28-/m0/s1

InChIKey

UNGDDFDVVHFRQA-FTIQDDARSA-N

Compound name

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

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]+	443.31560	214.1
[M+Na]+	465.29754	215.4
[M-H]-	441.30104	216.4
[M+NH4]+	460.34214	231.3
[M+K]+	481.27148	209.8
[M+H-H2O]+	425.30558	206.9
[M+HCOO]-	487.30652	220.4
[M+CH3COO]-	501.32217	234.1
[M+Na-2H]-	463.28299	209.0
[M]+	442.30777	211.3
[M]-	442.30887	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.31560

214.1

[M+Na]+

465.29754

215.4

[M-H]-

441.30104

216.4

[M+NH4]+

460.34214

231.3

[M+K]+

481.27148

209.8

[M+H-H2O]+

425.30558

206.9

[M+HCOO]-

487.30652

220.4

[M+CH3COO]-

501.32217

234.1

[M+Na-2H]-

463.28299

209.0

[M]+

442.30777

211.3

[M]-

442.30887

211.3

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

Desoxycortone enanthate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe