CID 440624

2-methoxyestrone

Structural Information

Molecular Formula
C19H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O
InChI
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChIKey
WHEUWNKSCXYKBU-QPWUGHHJSA-N
Compound name
(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

83
References

755
Patents

300.17255 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.17983 171.3
[M+Na]+ 323.16177 182.5
[M+NH4]+ 318.20637 182.4
[M+K]+ 339.13571 174.9
[M-H]- 299.16527 174.0
[M+Na-2H]- 321.14722 173.7
[M]+ 300.17200 173.7
[M]- 300.17310 173.7
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