CID 171117842

3alpha,7beta,15beta-trihydroxy-5beta-pregnan-20-one

Structural Information

Molecular Formula
C21H34O4
SMILES
CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C21H34O4/c1-11(22)15-10-17(25)19-18-14(5-7-21(15,19)3)20(2)6-4-13(23)8-12(20)9-16(18)24/h12-19,23-25H,4-10H2,1-3H3/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
XNAJGYZYRDOIBO-AKXHAFTQSA-N
Compound name
1-[(3R,5S,7S,8R,9S,10S,13S,14S,15R,17S)-3,7,15-trihydroxy-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

0
References

0
Patents

350.2457 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 187.2
[M+Na]+ 373.23492 191.2
[M-H]- 349.23842 187.3
[M+NH4]+ 368.27952 207.2
[M+K]+ 389.20886 185.6
[M+H-H2O]+ 333.24296 182.9
[M+HCOO]- 395.24390 190.7
[M+CH3COO]- 409.25955 211.4
[M+Na-2H]- 371.22037 183.9
[M]+ 350.24515 178.8
[M]- 350.24625 178.8
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.