CID 101787

3alpha,11alpha-dihydroxy-5beta-pregnan-20-one

Structural Information

Molecular Formula
C21H34O3
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-19,23-24H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1
InChIKey
NFVCQZNBRFPYOP-WDDOJFKXSA-N
Compound name
1-[(3R,5R,8S,9S,10S,11R,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

334.2508 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 184.0
[M+Na]+ 357.24002 190.9
[M+NH4]+ 352.28462 195.4
[M+K]+ 373.21396 182.9
[M-H]- 333.24352 185.1
[M+Na-2H]- 355.22547 183.8
[M]+ 334.25025 185.3
[M]- 334.25135 185.3
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