CID 165343560

Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-, cyclic 1,2-ethanediyl acetal

Structural Information

Molecular Formula
C20H24O3
SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC25OCCO5
InChI
InChI=1S/C20H24O3/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)22-10-11-23-20/h3-5,12,16,18,21H,2,6-11H2,1H3/t16-,18+,19+/m1/s1
InChIKey
QQPMRFKKKKCKGI-NEWSRXKRSA-N
Compound name
(9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.17255 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17983 173.8
[M+Na]+ 335.16177 184.8
[M+NH4]+ 330.20637 187.0
[M+K]+ 351.13571 177.7
[M-H]- 311.16527 180.2
[M+Na-2H]- 333.14722 177.2
[M]+ 312.17200 177.6
[M]- 312.17310 177.6
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.