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 196.1
[M+Na]+ 468.18490 197.0
[M-H]- 444.18840 194.2
[M+NH4]+ 463.22950 212.1
[M+K]+ 484.15884 192.6
[M+H-H2O]+ 428.19294 193.8
[M+HCOO]- 490.19388 191.4
[M+CH3COO]- 504.20953 224.4
[M+Na-2H]- 466.17035 199.1
[M]+ 445.19513 193.0
[M]- 445.19623 193.0
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.