CID 10358291

972-46-3

Structural Information

Molecular Formula
C21H30O2
SMILES
CCOC1=CC2=CC[C@H]3[C@@H]4CCC(=O)[C@]4(CC[C@@H]3[C@]2(CC1)C)C
InChI
InChI=1S/C21H30O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h5,13,16-18H,4,6-12H2,1-3H3/t16-,17-,18-,20-,21-/m0/s1
InChIKey
PAOWPNQOTVTCAF-OEUJLIAZSA-N
Compound name
(8R,9S,10R,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

314.22458 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 179.5
[M+Na]+ 337.21380 190.0
[M+NH4]+ 332.25840 192.5
[M+K]+ 353.18774 179.4
[M-H]- 313.21730 182.8
[M+Na-2H]- 335.19925 183.0
[M]+ 314.22403 182.2
[M]- 314.22513 182.2
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