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
5
Annotation Hits

23
References

1722
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 176.3
[M+Na]+ 337.17742 181.8
[M-H]- 313.18092 179.9
[M+NH4]+ 332.22202 197.0
[M+K]+ 353.15136 176.7
[M+H-H2O]+ 297.18546 170.1
[M+HCOO]- 359.18640 187.9
[M+CH3COO]- 373.20205 185.8
[M+Na-2H]- 335.16287 176.7
[M]+ 314.18765 172.5
[M]- 314.18875 172.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.