CID 9798401

8,9-dehydroestrone sodium sulfate

Structural Information

Molecular Formula
C18H20O5S
SMILES
C[C@]12CCC3=C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI
InChI=1S/C18H20O5S/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/h3,5,10,16H,2,4,6-9H2,1H3,(H,20,21,22)/t16-,18-/m0/s1
InChIKey
OCACCZZVDHCERC-WMZOPIPTSA-N
Compound name
[(13S,14S)-13-methyl-17-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

348.10315 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11043 177.7
[M+Na]+ 371.09237 185.7
[M-H]- 347.09587 181.9
[M+NH4]+ 366.13697 197.5
[M+K]+ 387.06631 181.3
[M+H-H2O]+ 331.10041 173.3
[M+HCOO]- 393.10135 186.9
[M+CH3COO]- 407.11700 207.0
[M+Na-2H]- 369.07782 182.2
[M]+ 348.10260 179.9
[M]- 348.10370 179.9
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