CID 13847309

Androst-5-ene-diol 3-sulfate

Structural Information

Molecular Formula
C19H30O5S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C
InChI
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-17,20H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
HXJFCUUBVWOORF-LOVVWNRFSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

370.1814 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18868 183.4
[M+Na]+ 393.17062 189.6
[M+NH4]+ 388.21522 193.8
[M+K]+ 409.14456 181.4
[M-H]- 369.17412 182.9
[M+Na-2H]- 391.15607 184.8
[M]+ 370.18085 184.7
[M]- 370.18195 184.7
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