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
2
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]+ 325.179826 183.1
[M+Na]+ 347.161768 195.4
[M-H]- 323.165274 185.0
[M+NH4]+ 342.206373 203.2
[M+K]+ 363.135708 181.4
[M+H-H2O]+ 307.169810 173.1
[M+HCOO]- 369.170751 188.6
[M+CH3COO]- 383.186401 191.2
[M+Na-2H]- 345.147216 182.2
[M]+ 324.17200142 172.8
[M]- 324.17309858 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.