CID 154700018

Ns00117732

Structural Information

Molecular Formula
C21H24O3
SMILES
CC12CC(=C)C3C4CCC(=O)C=C4CC(C3C1C=CC2(C#C)O)O
InChI
InChI=1S/C21H24O3/c1-4-21(24)8-7-16-19-17(23)10-13-9-14(22)5-6-15(13)18(19)12(2)11-20(16,21)3/h1,7-9,15-19,23-24H,2,5-6,10-11H2,3H3
InChIKey
VHZCGNWEJWYMGP-UHFFFAOYSA-N
Compound name
17-ethynyl-7,17-dihydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14-octahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.17255 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.17983 183.1
[M+Na]+ 347.16177 195.4
[M-H]- 323.16527 185.0
[M+NH4]+ 342.20637 203.2
[M+K]+ 363.13571 181.4
[M+H-H2O]+ 307.16981 173.1
[M+HCOO]- 369.17075 188.6
[M+CH3COO]- 383.18640 191.2
[M+Na-2H]- 345.14722 182.2
[M]+ 324.17200 172.8
[M]- 324.17310 172.8
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.