CID 3001028

Estrone sulfate

Structural Information

Molecular Formula
C18H22O5S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI
InChI=1S/C18H22O5S/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/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
InChIKey
JKKFKPJIXZFSSB-CBZIJGRNSA-N
Compound name
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

5133
References

87001
Patents

350.1188 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12608 178.4
[M+Na]+ 373.10802 185.3
[M-H]- 349.11152 182.0
[M+NH4]+ 368.15262 198.0
[M+K]+ 389.08196 181.1
[M+H-H2O]+ 333.11606 174.1
[M+HCOO]- 395.11700 186.1
[M+CH3COO]- 409.13265 207.4
[M+Na-2H]- 371.09347 182.1
[M]+ 350.11825 179.2
[M]- 350.11935 179.2
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

No patent data available for this compound.