CID 71587177

11-methylenelynestrenol

Structural Information

Molecular Formula
C21H28O
SMILES
C[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CCCC[C@H]34
InChI
InChI=1S/C21H28O/c1-4-21(22)12-11-18-17-10-9-15-7-5-6-8-16(15)19(17)14(2)13-20(18,21)3/h1,7,16-19,22H,2,5-6,8-13H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1
InChIKey
DKRPZVPROVDZCP-OLGWUGKESA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.21402 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.22130 178.2
[M+Na]+ 319.20324 188.6
[M-H]- 295.20674 180.4
[M+NH4]+ 314.24784 199.5
[M+K]+ 335.17718 174.0
[M+H-H2O]+ 279.21128 167.0
[M+HCOO]- 341.21222 183.4
[M+CH3COO]- 355.22787 186.1
[M+Na-2H]- 317.18869 177.3
[M]+ 296.21347 165.3
[M]- 296.21457 165.3
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.