CID 92846

Estrone acetate

Structural Information

Molecular Formula
C20H24O3
SMILES
CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C
InChI
InChI=1S/C20H24O3/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/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKey
KDPQTPZDVJHMET-XSYGEPLQSA-N
Compound name
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

799
Patents

312.17255 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.179826 174.8
[M+Na]+ 335.161768 181.0
[M-H]- 311.165274 179.9
[M+NH4]+ 330.206373 196.2
[M+K]+ 351.135708 176.1
[M+H-H2O]+ 295.169810 168.3
[M+HCOO]- 357.170751 188.1
[M+CH3COO]- 371.186401 185.0
[M+Na-2H]- 333.147216 175.5
[M]+ 312.17200142 172.0
[M]- 312.17309858 172.0
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