CID 67333747

Dimethandrolone undecanoate

Structural Information

Molecular Formula
C31H50O3
SMILES
CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@H]34)C)C)C
InChI
InChI=1S/C31H50O3/c1-5-6-7-8-9-10-11-12-13-28(33)34-27-17-16-26-30-21(2)18-23-19-24(32)14-15-25(23)29(30)22(3)20-31(26,27)4/h19,21-22,25-27,29-30H,5-18,20H2,1-4H3/t21-,22+,25+,26+,27+,29-,30+,31+/m1/s1
InChIKey
FVICENFBEMJOCE-RTFNQGFNSA-N
Compound name
[(7R,8R,9S,10R,11S,13S,14S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

470.376 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.38328 224.5
[M+Na]+ 493.36522 231.7
[M+NH4]+ 488.40982 233.2
[M+K]+ 509.33916 222.4
[M-H]- 469.36872 226.3
[M+Na-2H]- 491.35067 222.0
[M]+ 470.37545 225.9
[M]- 470.37655 225.9
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

patents stripe