CID 91451

17alpha-hydroxypregnenolone

Structural Information

Molecular Formula
C21H32O3
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
InChI
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
JERGUCIJOXJXHF-TVWVXWENSA-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]ethanone
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

678
References

2222
Patents

332.23514 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 182.9
[M+Na]+ 355.22436 190.4
[M+NH4]+ 350.26896 195.7
[M+K]+ 371.19830 180.4
[M-H]- 331.22786 184.1
[M+Na-2H]- 353.20981 185.2
[M]+ 332.23459 184.5
[M]- 332.23569 184.5
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