CID 53461753

Ns00116856

Structural Information

Molecular Formula
C20H24O3
SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4O)O
InChI
InChI=1S/C20H24O3/c1-3-20(23)11-9-16-14-4-5-15-12(6-7-17(21)18(15)22)13(14)8-10-19(16,20)2/h1,6-7,13-14,16,21-23H,4-5,8-11H2,2H3
InChIKey
SYFHJXSYRPNSOI-UHFFFAOYSA-N
Compound name
17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-triol
Related CIDs

2D Structure

compound 2d structure
2
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 181.4
[M+Na]+ 335.16177 193.4
[M-H]- 311.16527 182.2
[M+NH4]+ 330.20637 201.2
[M+K]+ 351.13571 179.8
[M+H-H2O]+ 295.16981 171.3
[M+HCOO]- 357.17075 186.9
[M+CH3COO]- 371.18640 189.3
[M+Na-2H]- 333.14722 181.9
[M]+ 312.17200 171.5
[M]- 312.17310 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.