CID 56639109

5alpha-androstane-3alpha,17beta-diol disulfate

Structural Information

Molecular Formula
C19H32O8S2
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)OS(=O)(=O)O
InChI
InChI=1S/C19H32O8S2/c1-18-9-7-13(26-28(20,21)22)11-12(18)3-4-14-15-5-6-17(27-29(23,24)25)19(15,2)10-8-16(14)18/h12-17H,3-11H2,1-2H3,(H,20,21,22)(H,23,24,25)/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
JHFAETDERBWUOO-KHOSGYARSA-N
Compound name
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

452.15387 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16115 197.8
[M+Na]+ 475.14309 200.0
[M-H]- 451.14659 196.4
[M+NH4]+ 470.18769 213.4
[M+K]+ 491.11703 197.7
[M+H-H2O]+ 435.15113 196.4
[M+HCOO]- 497.15207 193.2
[M+CH3COO]- 511.16772 220.0
[M+Na-2H]- 473.12854 204.9
[M]+ 452.15332 198.8
[M]- 452.15442 198.8
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