CID 10402562

3-ethoxyestra-3,5-dien-17-one

Structural Information

Molecular Formula
C20H28O2
SMILES
CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]4([C@H]3CCC4=O)C
InChI
InChI=1S/C20H28O2/c1-3-22-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h4,12,15-18H,3,5-11H2,1-2H3/t15-,16+,17+,18-,20-/m0/s1
InChIKey
QYLJNAMKKXVXBU-JAYZULETSA-N
Compound name
(8R,9S,10R,13S,14S)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
Patents

300.20892 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 174.2
[M+Na]+ 323.19814 179.5
[M-H]- 299.20164 178.7
[M+NH4]+ 318.24274 196.1
[M+K]+ 339.17208 174.0
[M+H-H2O]+ 283.20618 167.3
[M+HCOO]- 345.20712 186.7
[M+CH3COO]- 359.22277 184.0
[M+Na-2H]- 321.18359 174.7
[M]+ 300.20837 169.8
[M]- 300.20947 169.8
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