CID 192735

17alpha,21-dihydroxypregnenolone

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKey
JNHJGXQUDOYJAK-IYRCEVNGSA-N
Compound name
1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

232
Patents

348.23007 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 185.4
[M+Na]+ 371.21929 191.8
[M+NH4]+ 366.26389 197.3
[M+K]+ 387.19323 182.7
[M-H]- 347.22279 185.6
[M+Na-2H]- 369.20474 186.9
[M]+ 348.22952 186.5
[M]- 348.23062 186.5
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

patents stripe