CID 9910204

5alpha-pregnan-3beta,20beta-diol 3-sulfate

Structural Information

Molecular Formula
C21H36O5S
SMILES
C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C)O
InChI
InChI=1S/C21H36O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22H,4-12H2,1-3H3,(H,23,24,25)/t13-,14+,15+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey
ZIVKBPVUJZDVBI-XFHAOOBSSA-N
Compound name
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.22833 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.23561 191.5
[M+Na]+ 423.21755 195.9
[M+NH4]+ 418.26215 201.3
[M+K]+ 439.19149 188.4
[M-H]- 399.22105 190.4
[M+Na-2H]- 421.20300 191.4
[M]+ 400.22778 192.2
[M]- 400.22888 192.2
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

No patent data available for this compound.