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]+ 287.23696 173.9
[M+Na]+ 309.21890 178.2
[M-H]- 285.22240 176.6
[M+NH4]+ 304.26350 197.4
[M+K]+ 325.19284 171.3
[M+H-H2O]+ 269.22694 167.2
[M+HCOO]- 331.22788 183.1
[M+CH3COO]- 345.24353 182.6
[M+Na-2H]- 307.20435 174.3
[M]+ 286.22913 164.7
[M]- 286.23023 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.