CID 87120982

4-androsten-3beta,17beta-diol disulfate

Structural Information

Molecular Formula
C19H30O8S2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)O
InChI
InChI=1S/C19H30O8S2/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/h11,13-17H,3-10H2,1-2H3,(H,20,21,22)(H,23,24,25)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
UWPTUYJASNIIJM-LOVVWNRFSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-sulfooxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

450.1382 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.14548 194.4
[M+Na]+ 473.12742 197.7
[M+NH4]+ 468.17202 202.1
[M+K]+ 489.10136 190.7
[M-H]- 449.13092 191.0
[M+Na-2H]- 471.11287 195.3
[M]+ 450.13765 194.7
[M]- 450.13875 194.7
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

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