CID 44263339

11b,21-dihydroxy-5b-pregnane-3,20-dione

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC4C(=O)CO)C)O
InChI
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16?,17+,19-,20+,21+/m1/s1
InChIKey
CTTOFMJLOGMZRN-MGXYISIMSA-N
Compound name
(5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

348.23007 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 186.0
[M+Na]+ 371.21929 192.4
[M+NH4]+ 366.26389 196.5
[M+K]+ 387.19323 184.9
[M-H]- 347.22279 186.3
[M+Na-2H]- 369.20474 185.3
[M]+ 348.22952 186.9
[M]- 348.23062 186.9
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

patents stripe