CID 5748360

Pregnane-3,20-diol 3,20-disulfate

Structural Information

Molecular Formula
C21H36O8S2
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)OS(=O)(=O)O
InChI
InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
LSQGWMYMIHQKSA-ZVPCKFNKSA-N
Compound name
[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-sulfooxyethyl]-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
2
Annotation Hits

1
References

39
Patents

480.18515 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19243 204.2
[M+Na]+ 503.17437 205.0
[M-H]- 479.17787 202.3
[M+NH4]+ 498.21897 218.6
[M+K]+ 519.14831 203.2
[M+H-H2O]+ 463.18241 203.0
[M+HCOO]- 525.18335 197.9
[M+CH3COO]- 539.19900 226.5
[M+Na-2H]- 501.15982 210.0
[M]+ 480.18460 205.3
[M]- 480.18570 205.3
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