CID 14836704

Sodium equilenin sulfate

Structural Information

Molecular Formula
C18H18O5S
SMILES
C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)OS(=O)(=O)O
InChI
InChI=1S/C18H18O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h2-5,10,16H,6-9H2,1H3,(H,20,21,22)/t16-,18-/m0/s1
InChIKey
JKOQYKCAHYAMBW-WMZOPIPTSA-N
Compound name
[(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

406
Patents

346.0875 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09478 176.1
[M+Na]+ 369.07672 187.0
[M+NH4]+ 364.12132 185.7
[M+K]+ 385.05066 179.1
[M-H]- 345.08022 177.1
[M+Na-2H]- 367.06217 179.8
[M]+ 346.08695 178.5
[M]- 346.08805 178.5
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