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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	313.179826	172.9
[M+Na]+	335.161768	180.2
[M-H]-	311.165274	180.5
[M+NH4]+	330.206373	194.9
[M+K]+	351.135708	176.3
[M+H-H2O]+	295.169810	167.0
[M+HCOO]-	357.170751	184.3
[M+CH3COO]-	371.186401	183.6
[M+Na-2H]-	333.147216	175.6
[M]+	312.17200142	169.5
[M]-	312.17309858	169.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.