CID 121230990

50717-99-2

Structural Information

Molecular Formula
C24H32O3
SMILES
CCOC1=CC2=CCC3C(C2CC1)CC[C@]4(C3CC[C@]4(C#C)OC(=O)C)C
InChI
InChI=1S/C24H32O3/c1-5-24(27-16(3)25)14-12-22-21-9-7-17-15-18(26-6-2)8-10-19(17)20(21)11-13-23(22,24)4/h1,7,15,19-22H,6,8-14H2,2-4H3/t19?,20?,21?,22?,23-,24-/m0/s1
InChIKey
BKNXOKQXQDHUJC-IEACUXLISA-N
Compound name
[(13S,17R)-3-ethoxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.23514 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.24242 190.7
[M+Na]+ 391.22436 199.9
[M+NH4]+ 386.26896 198.2
[M+K]+ 407.19830 187.4
[M-H]- 367.22786 184.8
[M+Na-2H]- 389.20981 190.0
[M]+ 368.23459 189.7
[M]- 368.23569 189.7
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.