Estradiol acetate (C20H26O3)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C

InChI

InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

InChIKey

FHXBMXJMKMWVRG-SLHNCBLASA-N

Compound name

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

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]+	315.195476	176.3
[M+Na]+	337.177418	181.8
[M-H]-	313.180924	179.9
[M+NH4]+	332.222023	197.0
[M+K]+	353.151358	176.7
[M+H-H2O]+	297.185460	170.1
[M+HCOO]-	359.186401	187.9
[M+CH3COO]-	373.202051	185.8
[M+Na-2H]-	335.162866	176.7
[M]+	314.18765142	172.5
[M]-	314.18874858	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.195476

176.3

[M+Na]+

337.177418

181.8

[M-H]-

313.180924

179.9

[M+NH4]+

332.222023

197.0

[M+K]+

353.151358

176.7

[M+H-H2O]+

297.185460

170.1

[M+HCOO]-

359.186401

187.9

[M+CH3COO]-

373.202051

185.8

[M+Na-2H]-

335.162866

176.7

[M]+

314.18765142

172.5

[M]-

314.18874858

172.5

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

Estradiol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe