CID 9818306

Estradiol acetate

Structural Information

Molecular Formula
C20H26O3
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

compound 2d structure
6
Annotation Hits

23
References

1672
Patents

314.1882 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19548 176.1
[M+Na]+ 337.17742 186.3
[M+NH4]+ 332.22202 186.8
[M+K]+ 353.15136 179.0
[M-H]- 313.18092 178.5
[M+Na-2H]- 335.16287 178.0
[M]+ 314.18765 178.2
[M]- 314.18875 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe