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 172.9
[M+Na]+ 335.16177 180.2
[M-H]- 311.16527 180.5
[M+NH4]+ 330.20637 194.9
[M+K]+ 351.13571 176.3
[M+H-H2O]+ 295.16981 167.0
[M+HCOO]- 357.17075 184.3
[M+CH3COO]- 371.18640 183.6
[M+Na-2H]- 333.14722 175.6
[M]+ 312.17200 169.5
[M]- 312.17310 169.5
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.