CID 93057

Demegestone

Structural Information

Molecular Formula
C21H28O2
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C
InChI
InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1
InChIKey
JWAHBTQSSMYISL-MHTWAQMVSA-N
Compound name
(8S,13S,14S,17S)-17-acetyl-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2107
Patents

312.20892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21620 178.4
[M+Na]+ 335.19814 188.5
[M+NH4]+ 330.24274 191.0
[M+K]+ 351.17208 178.7
[M-H]- 311.20164 181.2
[M+Na-2H]- 333.18359 181.5
[M]+ 312.20837 180.9
[M]- 312.20947 180.9
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