CID 3087519

Sodium n-(3-beta-hydroxy-5-alpha-androstanyl)-17-beta-amino(alpha-oxoethyl)thiosulfate

Structural Information

Molecular Formula
C21H35NO5S2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4([C@H]3CC[C@@H]4NC(=O)COS(=O)(=S)O)C)O
InChI
InChI=1S/C21H35NO5S2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(21(16,2)10-8-17(15)20)22-19(24)12-27-29(25,26)28/h13-18,23H,3-12H2,1-2H3,(H,22,24)(H,25,26,28)/t13-,14-,15?,16-,17?,18-,20-,21-/m0/s1
InChIKey
XYJYGRSHIIOEIZ-NDMQYRCCSA-N
Compound name
N-[(3S,5S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxysulfonothioyloxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.19568 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.20296 195.0
[M+Na]+ 468.18490 197.2
[M+NH4]+ 463.22950 203.9
[M+K]+ 484.15884 188.7
[M-H]- 444.18840 193.5
[M+Na-2H]- 466.17035 195.4
[M]+ 445.19513 195.6
[M]- 445.19623 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.