CID 36709

Promegestone

Structural Information

Molecular Formula
C22H30O2
SMILES
CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C
InChI
InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1
InChIKey
QFFCYTLOTYIJMR-XMGTWHOFSA-N
Compound name
(8S,13S,14S,17S)-13,17-dimethyl-17-propanoyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

787
References

3269
Patents

326.22458 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.231856 182.1
[M+Na]+ 349.213798 187.6
[M-H]- 325.217304 186.5
[M+NH4]+ 344.258403 204.7
[M+K]+ 365.187738 181.6
[M+H-H2O]+ 309.221840 175.3
[M+HCOO]- 371.222781 192.8
[M+CH3COO]- 385.238431 191.2
[M+Na-2H]- 347.199246 181.4
[M]+ 326.22403142 177.3
[M]- 326.22512858 177.3
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