CID 5757

Estradiol

Structural Information

Molecular Formula
C18H24O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
InChIKey
VOXZDWNPVJITMN-ZBRFXRBCSA-N
Compound name
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

101195
References

101207
Patents

272.17764 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.18492 165.0
[M+Na]+ 295.16686 176.0
[M+NH4]+ 290.21146 176.8
[M+K]+ 311.14080 168.2
[M-H]- 271.17036 168.0
[M+Na-2H]- 293.15231 167.8
[M]+ 272.17709 167.5
[M]- 272.17819 167.5
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