CID 6857686

Tetrahydrogestrinone

Structural Information

Molecular Formula
C21H28O2
SMILES
CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O
InChI
InChI=1S/C21H28O2/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/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
InChIKey
OXHNQTSIKGHVBH-ANULTFPQSA-N
Compound name
(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

290
Patents

312.20892 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.216196 177.9
[M+Na]+ 335.198138 184.6
[M-H]- 311.201644 181.7
[M+NH4]+ 330.242743 200.8
[M+K]+ 351.172078 178.0
[M+H-H2O]+ 295.206180 171.3
[M+HCOO]- 357.207121 190.0
[M+CH3COO]- 371.222771 187.6
[M+Na-2H]- 333.183586 179.6
[M]+ 312.20837142 174.0
[M]- 312.20946858 174.0
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