CID 470825

3-hydroxyandrostane-17-carboxylic acid #

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CCC4[C@@]3(CC[C@@H](C4)O)C
InChI
InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12?,13-,14-,15-,16-,17+,19-,20-/m0/s1
InChIKey
KAYYIYDHRSEWHR-XCCKBNFTSA-N
Compound name
(3S,8R,9S,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]phenanthrene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.23514 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 181.1
[M+Na]+ 343.22436 184.3
[M-H]- 319.22786 182.2
[M+NH4]+ 338.26896 202.5
[M+K]+ 359.19830 178.8
[M+H-H2O]+ 303.23240 175.8
[M+HCOO]- 365.23334 186.5
[M+CH3COO]- 379.24899 188.5
[M+Na-2H]- 341.20981 179.2
[M]+ 320.23459 171.7
[M]- 320.23569 171.7
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

No patent data available for this compound.