CID 145722070

Vinylestrenol

Structural Information

Molecular Formula
C20H30O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=CCCC[C@H]34
InChI
InChI=1S/C20H30O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h3,6,15-18,21H,1,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKey
LLIIIKMGXORJDH-XGXHKTLJSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-ethenyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.22968 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.236956 173.9
[M+Na]+ 309.218898 178.2
[M-H]- 285.222404 176.6
[M+NH4]+ 304.263503 197.4
[M+K]+ 325.192838 171.3
[M+H-H2O]+ 269.226940 167.2
[M+HCOO]- 331.227881 183.1
[M+CH3COO]- 345.243531 182.6
[M+Na-2H]- 307.204346 174.3
[M]+ 286.22913142 164.7
[M]- 286.23022858 164.7
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.