CID 102041888

16alpha,17-dihydroxypregnenolone

Structural Information

Molecular Formula
C21H32O4
SMILES
CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O
InChI
InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
InChIKey
JUTWIBFBXPFWGP-XXHSLLPRSA-N
Compound name
1-[(3S,8R,9S,10R,13S,14S,16R,17S)-3,16,17-trihydroxy-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
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 184.4
[M+Na]+ 371.21929 191.2
[M+NH4]+ 366.26389 196.3
[M+K]+ 387.19323 182.3
[M-H]- 347.22279 184.7
[M+Na-2H]- 369.20474 185.7
[M]+ 348.22952 185.6
[M]- 348.23062 185.6
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.