CID 27812

Gestrinone

Structural Information

Molecular Formula
C21H24O2
SMILES
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O
InChI
InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
InChIKey
BJJXHLWLUDYTGC-ANULTFPQSA-N
Compound name
(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

258
References

3862
Patents

308.17764 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18492 180.5
[M+Na]+ 331.16686 192.5
[M-H]- 307.17036 183.3
[M+NH4]+ 326.21146 201.4
[M+K]+ 347.14080 178.5
[M+H-H2O]+ 291.17490 169.0
[M+HCOO]- 353.17584 188.4
[M+CH3COO]- 367.19149 189.1
[M+Na-2H]- 329.15231 181.4
[M]+ 308.17709 171.5
[M]- 308.17819 171.5
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

patents stripe