CID 636423

56050-05-6

Structural Information

Molecular Formula
C18H22O5S
SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)[C@@H]1CC[C@H]2O
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/h3-5,10,14,16-17,19H,2,6-9H2,1H3,(H,20,21,22)/t14-,16+,17-,18+/m1/s1
InChIKey
IVPYDRYLQPJSBW-SPUZQDLCSA-N
Compound name
[(9S,13S,14S,17R)-17-hydroxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

201
Patents

350.1188 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12608 176.9
[M+Na]+ 373.10802 186.2
[M+NH4]+ 368.15262 186.4
[M+K]+ 389.08196 179.1
[M-H]- 349.11152 177.3
[M+Na-2H]- 371.09347 179.4
[M]+ 350.11825 178.9
[M]- 350.11935 178.9
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