CID 6452574

16alpha-hydroxypregnenolone

Structural Information

Molecular Formula
C21H32O3
SMILES
CC(=O)[C@H]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
InChI
InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey
ZAKJZPQDUPCXSD-YRWKUUEZSA-N
Compound name
1-[(3S,8S,9S,10R,13S,14S,16R,17R)-3,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

14
Patents

332.23514 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.24242 183.3
[M+Na]+ 355.22436 188.0
[M-H]- 331.22786 185.0
[M+NH4]+ 350.26896 204.6
[M+K]+ 371.19830 182.2
[M+H-H2O]+ 315.23240 178.1
[M+HCOO]- 377.23334 189.8
[M+CH3COO]- 391.24899 191.2
[M+Na-2H]- 353.20981 181.4
[M]+ 332.23459 176.1
[M]- 332.23569 176.1
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

No patent data available for this compound.