PubChemLite - Estradiol-3-benzoate-17-butyrate (C29H34O4)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)C

InChI

InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1

InChIKey

MKYFGNOOEKZNPW-ZRJUGLEFSA-N

Compound name

[(8R,9S,13S,14S,17S)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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]+	447.25298	212.8
[M+Na]+	469.23492	215.3
[M-H]-	445.23842	219.5
[M+NH4]+	464.27952	227.5
[M+K]+	485.20886	209.7
[M+H-H2O]+	429.24296	203.2
[M+HCOO]-	491.24390	223.0
[M+CH3COO]-	505.25955	219.3
[M+Na-2H]-	467.22037	209.5
[M]+	446.24515	210.7
[M]-	446.24625	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.25298

212.8

[M+Na]+

469.23492

215.3

[M-H]-

445.23842

219.5

[M+NH4]+

464.27952

227.5

[M+K]+

485.20886

209.7

[M+H-H2O]+

429.24296

203.2

[M+HCOO]-

491.24390

223.0

[M+CH3COO]-

505.25955

219.3

[M+Na-2H]-

467.22037

209.5

[M]+

446.24515

210.7

[M]-

446.24625

210.7

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

Estradiol-3-benzoate-17-butyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe