CID 86584

17alpha-ethyl-3-methoxyestra-1,3,5(10)-trien-17beta-ol

Structural Information

Molecular Formula
C21H30O2
SMILES
CCC1(CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC)C)O
InChI
InChI=1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3
InChIKey
NVYBDSYHTNOJSQ-UHFFFAOYSA-N
Compound name
17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

314.22458 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.231856 179.1
[M+Na]+ 337.213798 185.5
[M-H]- 313.217304 182.9
[M+NH4]+ 332.258403 202.0
[M+K]+ 353.187738 179.5
[M+H-H2O]+ 297.221840 172.5
[M+HCOO]- 359.222781 191.0
[M+CH3COO]- 373.238431 188.7
[M+Na-2H]- 335.199246 180.8
[M]+ 314.22403142 175.9
[M]- 314.22512858 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe