CID 99571933

Trans-dehydroandrosterone, trifluoroacetate

Structural Information

Molecular Formula
C21H27F3O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C(F)(F)F)C
InChI
InChI=1S/C21H27F3O3/c1-19-9-7-13(27-18(26)21(22,23)24)11-12(19)3-4-14-15-5-6-17(25)20(15,2)10-8-16(14)19/h3,13-16H,4-11H2,1-2H3/t13-,14-,15-,16-,19-,20-/m0/s1
InChIKey
DDDJCSCTQYHRFY-IGVQRDAMSA-N
Compound name
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

384.19122 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19850 193.0
[M+Na]+ 407.18044 197.8
[M+NH4]+ 402.22504 201.1
[M+K]+ 423.15438 190.5
[M-H]- 383.18394 189.5
[M+Na-2H]- 405.16589 192.3
[M]+ 384.19067 192.5
[M]- 384.19177 192.5
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